(3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one

C32H45NO4 — CID 155120151

IUPAC(3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one
SMILESC=C[C@@]1(C)C=C(C)[C@@H]2[C@H]3C1C(O)[C@@H]1C[C@](O)(Cc4ccc(cc4)O[C@@H]3[C@H](C(C)C)[C@@]2(C)CCC)NC1=O
InChIInChI=1S/C32H45NO4/c1-8-14-31(7)24(18(3)4)28-23-25(31)19(5)15-30(6,9-2)26(23)27(34)22-17-32(36,33-29(22)35)16-20-10-12-21(37-28)13-11-20/h9-13,15,18,22-28,34,36H,2,8,14,16-17H2,1,3-7H3,(H,33,35)/t22-,23-,24-,25+,26?,27?,28-,30-,31+,32+/m0/s1
InChIKeyCNYFADBVNQBXAP-RMOVRGKTSA-N
MW507.72 g/mol
LogP5.27
Rot. Bonds4

About (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one

(3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one (PubChem CID 155120151) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one.

Molecular Properties

Compound Name(3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one
PubChem CID155120151
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name(3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one
SMILESC=C[C@@]1(C)C=C(C)[C@@H]2[C@H]3C1C(O)[C@@H]1C[C@](O)(Cc4ccc(cc4)O[C@@H]3[C@H](C(C)C)[C@@]2(C)CCC)NC1=O
InChIInChI=1S/C32H45NO4/c1-8-14-31(7)24(18(3)4)28-23-25(31)19(5)15-30(6,9-2)26(23)27(34)22-17-32(36,33-29(22)35)16-20-10-12-21(37-28)13-11-20/h9-13,15,18,22-28,34,36H,2,8,14,16-17H2,1,3-7H3,(H,33,35)/t22-,23-,24-,25+,26?,27?,28-,30-,31+,32+/m0/s1
InChIKeyCNYFADBVNQBXAP-RMOVRGKTSA-N
XLogP5.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one?
The IUPAC name of (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one (CID 155120151) is (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one.
What is the SMILES notation for (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one?
The canonical SMILES for (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one is C=C[C@@]1(C)C=C(C)[C@@H]2[C@H]3C1C(O)[C@@H]1C[C@](O)(Cc4ccc(cc4)O[C@@H]3[C@H](C(C)C)[C@@]2(C)CCC)NC1=O.
What is the InChIKey of (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one?
The InChIKey is CNYFADBVNQBXAP-RMOVRGKTSA-N. The full InChI is InChI=1S/C32H45NO4/c1-8-14-31(7)24(18(3)4)28-23-25(31)19(5)15-30(6,9-2)26(23)27(34)22-17-32(36,33-29(22)35)16-20-10-12-21(37-28)13-11-20/h9-13,15,18,22-28,34,36H,2,8,14,16-17H2,1,3-7H3,(H,33,35)/t22-,23-,24-,25+,26?,27?,28-,30-,31+,32+/m0/s1.
What are the key properties of (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one?
(3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one has a molecular weight of 507.72 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9S,12S,13S,14R,15S,22S)-9-ethenyl-3,7-dihydroxy-9,11,13-trimethyl-14-propan-2-yl-13-propyl-16-oxa-4-azapentacyclo[15.2.2.13,6.18,12.015,22]tricosa-1(20),10,17(21),18-tetraen-5-one is sourced from PubChem (CID 155120151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).