(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

C33H32N2O4 — CID 10649641

IUPAC(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
SMILESOc1ccc2c3c1O[C@H]1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C33H32N2O4/c36-24-12-11-21-15-26-33(37)16-22-27-23(7-4-8-25(27)38-18-20-5-2-1-3-6-20)34-29(22)31-32(33,28(21)30(24)39-31)13-14-35(26)17-19-9-10-19/h1-8,11-12,19,26,31,34,36-37H,9-10,13-18H2/t26-,31+,32+,33-/m1/s1
InChIKeyBNKGLONSJXLHNY-RVLOQZQWSA-N
MW520.63 g/mol
LogP5.15
Rot. Bonds5

About (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol (PubChem CID 10649641) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol.

Molecular Properties

Compound Name(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
PubChem CID10649641
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
SMILESOc1ccc2c3c1O[C@H]1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C33H32N2O4/c36-24-12-11-21-15-26-33(37)16-22-27-23(7-4-8-25(27)38-18-20-5-2-1-3-6-20)34-29(22)31-32(33,28(21)30(24)39-31)13-14-35(26)17-19-9-10-19/h1-8,11-12,19,26,31,34,36-37H,9-10,13-18H2/t26-,31+,32+,33-/m1/s1
InChIKeyBNKGLONSJXLHNY-RVLOQZQWSA-N
XLogP5.15
TPSA77.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol with MolForge

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Related Compounds

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 10839306
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10505226
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(1S,2S,21R,29R)-30-(cyclopropylmethyl)-22-oxa-19,30-diazanonacyclo[21.9.1.01,21.02,29.04,20.05,18.06,11.012,17.027,33]tritriaconta-4(20),5(18),6,8,10,12,14,16,23,25,27(33)-undecaene-2,24-diol
CID 54054449
22-(cyclopropylmethyl)-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 56664760
(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-11-methyl-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17-triol
CID 10508302
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 20687027
N,N'-bis[4-(2-methoxyanilino)butyl]hexane-1,6-diamine;(2S,13R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 163858489
(1S,2S,13R,21R)-22-(2-phenylethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10458677

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol (CID 10649641) is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol.
What is the SMILES notation for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The canonical SMILES for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol is Oc1ccc2c3c1O[C@H]1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The InChIKey is BNKGLONSJXLHNY-RVLOQZQWSA-N. The full InChI is InChI=1S/C33H32N2O4/c36-24-12-11-21-15-26-33(37)16-22-27-23(7-4-8-25(27)38-18-20-5-2-1-3-6-20)34-29(22)31-32(33,28(21)30(24)39-31)13-14-35(26)17-19-9-10-19/h1-8,11-12,19,26,31,34,36-37H,9-10,13-18H2/t26-,31+,32+,33-/m1/s1.
What are the key properties of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol has a molecular weight of 520.63 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol is sourced from PubChem (CID 10649641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).