(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one

C28H46O4 — CID 102373389

IUPAC(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
SMILES[2H]C([2H])([2H])C(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1/i1D3/t14?,15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+
InChIKeyWDGGOKUICSKRHH-VIKHAUEOSA-N
MW449.69 g/mol
LogP4.85
Rot. Bonds6

About (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one

(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one (PubChem CID 102373389) has the molecular formula C28H46O4 and a molecular weight of 449.69 g/mol. Its IUPAC name is (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one.

Molecular Properties

Compound Name(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
PubChem CID102373389
Molecular FormulaC28H46O4
Molecular Weight449.69 g/mol
Exact Mass449.36
IUPAC Name(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
SMILES[2H]C([2H])([2H])C(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1/i1D3/t14?,15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+
InChIKeyWDGGOKUICSKRHH-VIKHAUEOSA-N
XLogP4.85
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-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
(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 162934047
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 154497556
(3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10528238
(2R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 102510706
(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10718907
(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
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-6-methyl-5-(trideuteriomethyl)heptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 11329247

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The IUPAC name of (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one (CID 102373389) is (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one.
What is the SMILES notation for (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The canonical SMILES for (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one is [2H]C([2H])([2H])C(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The InChIKey is WDGGOKUICSKRHH-VIKHAUEOSA-N. The full InChI is InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1/i1D3/t14?,15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+.
What are the key properties of (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one has a molecular weight of 449.69 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one is sourced from PubChem (CID 102373389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).