1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone

C24H33NO5S — CID 130307594

IUPAC1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3C(C)(C)Cc3sc(C)nc34)[C@@]2(C(C)=O)[C@@H]1O
InChIInChI=1S/C24H33NO5S/c1-11(2)14-7-8-16-22-10-30-24(29,23(16,12(3)26)19(14)27)20(28)17(22)21(5,6)9-15-18(22)25-13(4)31-15/h14,16-17,19-20,27-29H,1,7-10H2,2-6H3/t14-,16-,17+,19+,20-,22-,23+,24-/m0/s1
InChIKeyBEYCCSXGFMTBSR-GPCNQKSHSA-N
MW447.60 g/mol
LogP2.52
Rot. Bonds2

About 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone

1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone (PubChem CID 130307594) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone
PubChem CID130307594
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC Name1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3C(C)(C)Cc3sc(C)nc34)[C@@]2(C(C)=O)[C@@H]1O
InChIInChI=1S/C24H33NO5S/c1-11(2)14-7-8-16-22-10-30-24(29,23(16,12(3)26)19(14)27)20(28)17(22)21(5,6)9-15-18(22)25-13(4)31-15/h14,16-17,19-20,27-29H,1,7-10H2,2-6H3/t14-,16-,17+,19+,20-,22-,23+,24-/m0/s1
InChIKeyBEYCCSXGFMTBSR-GPCNQKSHSA-N
XLogP2.52
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,10S,11S,12R,15R,21R)-10,11,21-trihydroxy-4,8,8-trimethyl-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 121250120
(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one
CID 130307582
N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
CID 140709390
N-[(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
CID 71734208
(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
(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-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 71734118
(1R,9R,10S,11R,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(prop-2-enylamino)-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 72734470
1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone
CID 130307559
4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one
CID 123606871
(1S,2S,5S,6R,11S,12R,13S,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307705
(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307658
(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
CID 121265825

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone?
The IUPAC name of 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone (CID 130307594) is 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone.
What is the SMILES notation for 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone?
The canonical SMILES for 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone is C=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3C(C)(C)Cc3sc(C)nc34)[C@@]2(C(C)=O)[C@@H]1O.
What is the InChIKey of 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone?
The InChIKey is BEYCCSXGFMTBSR-GPCNQKSHSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-11(2)14-7-8-16-22-10-30-24(29,23(16,12(3)26)19(14)27)20(28)17(22)21(5,6)9-15-18(22)25-13(4)31-15/h14,16-17,19-20,27-29H,1,7-10H2,2-6H3/t14-,16-,17+,19+,20-,22-,23+,24-/m0/s1.
What are the key properties of 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone?
1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone has a molecular weight of 447.60 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone is sourced from PubChem (CID 130307594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).