(17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine

C107H102N30O13 — CID 157060035

About (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine

(17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine (PubChem CID 157060035) has the molecular formula C107H102N30O13 and a molecular weight of 2016.19 g/mol. Its IUPAC name is (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine.

Molecular Properties

• Compound Name: (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine
• PubChem CID: 157060035
• Molecular Formula: C107H102N30O13
• Molecular Weight: 2016.19 g/mol
• Exact Mass: 2014.82
• IUPAC Name: (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine
• SMILES: Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)/N=C1/C=CC=NN12.[C-]#[N+]c1c2c(nn1C)NC(=O)COc1ccc(C)cc1[C@@H](C)Oc1cc-2cnc1N.[C-]#[N+]c1c2c(nn1C)NC(=O)COc1ccc(C)cc1[C@H](C)Oc1cc-2cnc1N.[C-]#[N+]c1c2c(nn1C)OCCOc1ccc(C)cc1[C@@H](C)Oc1cc-2cnc1N.[C-]#[N+]c1c2c(nn1C)OCCOc1ccc(C)cc1[C@H](C)Oc1cc-2cnc1N
• InChI: InChI=1S/C23H20N8O.2C21H20N6O3.2C21H21N5O3/c1-13-6-7-17-16(9-13)14(2)32-19-10-15(12-26-22(19)25)21-18(11-24)30(3)29-23(21)28-20-5-4-8-27-31(17)20;2*1-11-5-6-15-14(7-11)12(2)30-16-8-13(9-24-19(16)22)18-20(25-17(28)10-29-15)26-27(4)21(18)23-3;2*1-12-5-6-16-15(9-12)13(2)29-17-10-14(11-24-19(17)22)18-20(23-3)26(4)25-21(18)28-8-7-27-16/h4-10,12,14H,1-3H3,(H2,25,26);2*5-9,12H,10H2,1-2,4H3,(H2,22,24)(H,25,26,28);2*5-6,9-11,13H,7-8H2,1-2,4H3,(H2,22,24)/b28-20-;;;;/t14-;2*12-;2*13-/m11010/s1
• InChIKey: ABFMHBXIZCKDBM-PWTVBHCISA-N
• XLogP: 18.25
• TPSA: 512.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2016.19
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine?

The IUPAC name of (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine (CID 157060035) is (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine.

What is the SMILES notation for (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine?

The canonical SMILES for (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)/N=C1/C=CC=NN12.[C-]#[N+]c1c2c(nn1C)NC(=O)COc1ccc(C)cc1[C@@H](C)Oc1cc-2cnc1N.[C-]#[N+]c1c2c(nn1C)NC(=O)COc1ccc(C)cc1[C@H](C)Oc1cc-2cnc1N.[C-]#[N+]c1c2c(nn1C)OCCOc1ccc(C)cc1[C@@H](C)Oc1cc-2cnc1N.[C-]#[N+]c1c2c(nn1C)OCCOc1ccc(C)cc1[C@H](C)Oc1cc-2cnc1N.

What is the InChIKey of (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine?

The InChIKey is ABFMHBXIZCKDBM-PWTVBHCISA-N. The full InChI is InChI=1S/C23H20N8O.2C21H20N6O3.2C21H21N5O3/c1-13-6-7-17-16(9-13)14(2)32-19-10-15(12-26-22(19)25)21-18(11-24)30(3)29-23(21)28-20-5-4-8-27-31(17)20;2*1-11-5-6-15-14(7-11)12(2)30-16-8-13(9-24-19(16)22)18-20(25-17(28)10-29-15)26-27(4)21(18)23-3;2*1-12-5-6-16-15(9-12)13(2)29-17-10-14(11-24-19(17)22)18-20(23-3)26(4)25-21(18)28-8-7-27-16/h4-10,12,14H,1-3H3,(H2,25,26);2*5-9,12H,10H2,1-2,4H3,(H2,22,24)(H,25,26,28);2*5-6,9-11,13H,7-8H2,1-2,4H3,(H2,22,24)/b28-20-;;;;/t14-;2*12-;2*13-/m11010/s1.

What are the key properties of (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine?

(17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine has a molecular weight of 2016.19 g/mol, XLogP of 18.25, 0 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(17R)-20-amino-3-isocyano-4,14,17-trimethyl-10,18-dioxa-4,5,7,21-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-8-one;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(17R)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine;(17S)-3-isocyano-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaen-20-amine is sourced from PubChem (CID 157060035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).