(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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

C38H39N3O6 — CID 15602055

IUPAC(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC=C)[C@H]4O5
InChIInChI=1S/C38H39N3O6/c1-3-11-40-13-9-35-27-19-5-7-23(42)31(27)46-33(35)29-21(17-37(35,44)25(40)15-19)22-18-38(45)26-16-20-6-8-24(43)32-28(20)36(38,10-14-41(26)12-4-2)34(47-32)30(22)39-29/h3-8,25-26,33-34,39,42-45H,1-2,9-18H2/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
InChIKeyVNRBVZUXCWYGLS-ZQUSMLRHSA-N
MW633.75 g/mol
LogP3.38
Rot. Bonds4

About (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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

(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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 (PubChem CID 15602055) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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.

Molecular Properties

Compound Name(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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
PubChem CID15602055
Molecular FormulaC38H39N3O6
Molecular Weight633.75 g/mol
Exact Mass633.28
IUPAC Name(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC=C)[C@H]4O5
InChIInChI=1S/C38H39N3O6/c1-3-11-40-13-9-35-27-19-5-7-23(42)31(27)46-33(35)29-21(17-37(35,44)25(40)15-19)22-18-38(45)26-16-20-6-8-24(43)32-28(20)36(38,10-14-41(26)12-4-2)34(47-32)30(22)39-29/h3-8,25-26,33-34,39,42-45H,1-2,9-18H2/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
InChIKeyVNRBVZUXCWYGLS-ZQUSMLRHSA-N
XLogP3.38
TPSA121.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.75
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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?
The IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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 15602055) is (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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.
What is the SMILES notation for (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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?
The canonical SMILES for (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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 is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC=C)[C@H]4O5.
What is the InChIKey of (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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?
The InChIKey is VNRBVZUXCWYGLS-ZQUSMLRHSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-3-11-40-13-9-35-27-19-5-7-23(42)31(27)46-33(35)29-21(17-37(35,44)25(40)15-19)22-18-38(45)26-16-20-6-8-24(43)32-28(20)36(38,10-14-41(26)12-4-2)34(47-32)30(22)39-29/h3-8,25-26,33-34,39,42-45H,1-2,9-18H2/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1.
What are the key properties of (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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?
(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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 has a molecular weight of 633.75 g/mol, XLogP of 3.38, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(prop-2-enyl)-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 is sourced from PubChem (CID 15602055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).