(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one

C29H50O5 — CID 15432577

IUPAC(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O5/c1-15(2)16(3)26(33)27(34)17(4)19-8-9-20-18-7-10-23(30)22-13-24(31)25(32)14-29(22,6)21(18)11-12-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22-,24-,25+,26+,27+,28+,29+/m0/s1
InChIKeyGZPKJXMXZMXMRO-NIMGKMNYSA-N
MW478.71 g/mol
LogP4.20
Rot. Bonds5

About (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one

(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one (PubChem CID 15432577) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one
PubChem CID15432577
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Name(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O5/c1-15(2)16(3)26(33)27(34)17(4)19-8-9-20-18-7-10-23(30)22-13-24(31)25(32)14-29(22,6)21(18)11-12-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22-,24-,25+,26+,27+,28+,29+/m0/s1
InChIKeyGZPKJXMXZMXMRO-NIMGKMNYSA-N
XLogP4.20
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.71
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one 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

(2R,3S,10R,13S,17R)-17-[(3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70861779
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039044
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039037
(2R,3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437148
(2S,3R,5S,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437149
(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol
CID 10648275
(1R,2R,4S,5R,7S,11R,12S,15S,16S)-15-[(2R,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 98078312
(1R,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181621
(1R,2R,4R,5S,7R,11R,12S,15R,16R)-15-[(2S,3R,4S,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 53393717
(1S,2R,4R,5S,7S,11S,12S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 57404554
(1S,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181623
(2S,3R,10R,13S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one;(2R,3R,10R,13S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one;(2R,3R,10R,13S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one;(2S,3S,10R,13S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 162151602

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The IUPAC name of (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one (CID 15432577) is (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one.
What is the SMILES notation for (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The canonical SMILES for (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one is CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The InChIKey is GZPKJXMXZMXMRO-NIMGKMNYSA-N. The full InChI is InChI=1S/C29H50O5/c1-15(2)16(3)26(33)27(34)17(4)19-8-9-20-18-7-10-23(30)22-13-24(31)25(32)14-29(22,6)21(18)11-12-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22-,24-,25+,26+,27+,28+,29+/m0/s1.
What are the key properties of (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one has a molecular weight of 478.71 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one is sourced from PubChem (CID 15432577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).