(1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one

C27H36N2O5S — CID 130307685

IUPAC(1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
SMILESC=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)C1C(C)(C)Cc1sc(N3CCCCCC3)nc12
InChIInChI=1S/C27H36N2O5S/c1-14-15-8-9-17-25-13-34-27(33,26(17,20(14)30)21(15)31)22(32)18(25)24(2,3)12-16-19(25)28-23(35-16)29-10-6-4-5-7-11-29/h15,17-18,21-22,31-33H,1,4-13H2,2-3H3/t15-,17?,18?,21+,22-,25-,26-,27-/m0/s1
InChIKeyJLNGWRXXLKJCMI-JDUWEFLGSA-N
MW500.66 g/mol
LogP2.57
Rot. Bonds1

About (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one

(1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one (PubChem CID 130307685) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one.

Molecular Properties

Compound Name(1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
PubChem CID130307685
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC Name(1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
SMILESC=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)C1C(C)(C)Cc1sc(N3CCCCCC3)nc12
InChIInChI=1S/C27H36N2O5S/c1-14-15-8-9-17-25-13-34-27(33,26(17,20(14)30)21(15)31)22(32)18(25)24(2,3)12-16-19(25)28-23(35-16)29-10-6-4-5-7-11-29/h15,17-18,21-22,31-33H,1,4-13H2,2-3H3/t15-,17?,18?,21+,22-,25-,26-,27-/m0/s1
InChIKeyJLNGWRXXLKJCMI-JDUWEFLGSA-N
XLogP2.57
TPSA103.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one?
The IUPAC name of (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one (CID 130307685) is (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one.
What is the SMILES notation for (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one?
The canonical SMILES for (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one is C=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)C1C(C)(C)Cc1sc(N3CCCCCC3)nc12.
What is the InChIKey of (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one?
The InChIKey is JLNGWRXXLKJCMI-JDUWEFLGSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-14-15-8-9-17-25-13-34-27(33,26(17,20(14)30)21(15)31)22(32)18(25)24(2,3)12-16-19(25)28-23(35-16)29-10-6-4-5-7-11-29/h15,17-18,21-22,31-33H,1,4-13H2,2-3H3/t15-,17?,18?,21+,22-,25-,26-,27-/m0/s1.
What are the key properties of (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one?
(1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one has a molecular weight of 500.66 g/mol, XLogP of 2.57, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one is sourced from PubChem (CID 130307685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).