(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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

C33H50O5 — CID 11756647

IUPAC(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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
SMILESCC(C)[C@H](c1ccccc1)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H50O5/c1-18(2)29(20-9-7-6-8-10-20)31(38)30(37)19(3)22-11-12-23-21-15-26(34)25-16-27(35)28(36)17-33(25,5)24(21)13-14-32(22,23)4/h6-10,18-19,21-25,27-31,35-38H,11-17H2,1-5H3/t19-,21-,22+,23-,24-,25+,27-,28+,29+,30+,31+,32+,33+/m0/s1
InChIKeyRKBTVPODGAECSG-KVFQJUJYSA-N
MW526.76 g/mol
LogP4.95
Rot. Bonds6

About (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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 (PubChem CID 11756647) has the molecular formula C33H50O5 and a molecular weight of 526.76 g/mol. Its IUPAC name is (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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.

Molecular Properties

Compound Name(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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
PubChem CID11756647
Molecular FormulaC33H50O5
Molecular Weight526.76 g/mol
Exact Mass526.37
IUPAC Name(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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
SMILESCC(C)[C@H](c1ccccc1)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H50O5/c1-18(2)29(20-9-7-6-8-10-20)31(38)30(37)19(3)22-11-12-23-21-15-26(34)25-16-27(35)28(36)17-33(25,5)24(21)13-14-32(22,23)4/h6-10,18-19,21-25,27-31,35-38H,11-17H2,1-5H3/t19-,21-,22+,23-,24-,25+,27-,28+,29+,30+,31+,32+,33+/m0/s1
InChIKeyRKBTVPODGAECSG-KVFQJUJYSA-N
XLogP4.95
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.76
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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 with MolForge

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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
(2S,3R,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-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 10005309
(2R,3S,5S,8S,9S,10R,13S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 56928128
(2S,3R,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 59444577
(2R,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 25221090
(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,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
(1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 132516443

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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?
The IUPAC name of (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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 11756647) is (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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.
What is the SMILES notation for (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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?
The canonical SMILES for (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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 is CC(C)[C@H](c1ccccc1)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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?
The InChIKey is RKBTVPODGAECSG-KVFQJUJYSA-N. The full InChI is InChI=1S/C33H50O5/c1-18(2)29(20-9-7-6-8-10-20)31(38)30(37)19(3)22-11-12-23-21-15-26(34)25-16-27(35)28(36)17-33(25,5)24(21)13-14-32(22,23)4/h6-10,18-19,21-25,27-31,35-38H,11-17H2,1-5H3/t19-,21-,22+,23-,24-,25+,27-,28+,29+,30+,31+,32+,33+/m0/s1.
What are the key properties of (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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 has a molecular weight of 526.76 g/mol, XLogP of 4.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-phenylheptan-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 is sourced from PubChem (CID 11756647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).