(2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

C29H50O6 — CID 5272669

IUPAC(2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCC2C3CC(=O)[C@@]4(O)C[C@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H50O6/c1-7-17(15(2)3)26(34)25(33)16(4)19-8-9-20-18-12-24(32)29(35)14-23(31)22(30)13-28(29,6)21(18)10-11-27(19,20)5/h15-23,25-26,30-31,33-35H,7-14H2,1-6H3/t16-,17-,18?,19+,20?,21?,22-,23-,25-,26-,27+,28+,29-/m0/s1
InChIKeyDOTQRQYPYYYGJF-YBQQFAFQSA-N
MW494.71 g/mol
LogP3.31
Rot. Bonds6

About (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 5272669) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID5272669
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Name(2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCC2C3CC(=O)[C@@]4(O)C[C@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H50O6/c1-7-17(15(2)3)26(34)25(33)16(4)19-8-9-20-18-12-24(32)29(35)14-23(31)22(30)13-28(29,6)21(18)10-11-27(19,20)5/h15-23,25-26,30-31,33-35H,7-14H2,1-6H3/t16-,17-,18?,19+,20?,21?,22-,23-,25-,26-,27+,28+,29-/m0/s1
InChIKeyDOTQRQYPYYYGJF-YBQQFAFQSA-N
XLogP3.31
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(2S,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10696547
(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
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 53308830
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-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 154495998
(5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-3,3-difluoro-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 53495628
(1S,2R,4S,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10255205
(1S,2R,4S,5R,7R,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10323491
(2R,4R,5S,7S,15R,16S)-15-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 20835641
(3S,5S,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-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 10602178
(2R,3S,5S,6R,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-prop-2-enyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3,6-triol
CID 132531934
(8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 68595575
(8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135369143

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (CID 5272669) is (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one is CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCC2C3CC(=O)[C@@]4(O)C[C@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is DOTQRQYPYYYGJF-YBQQFAFQSA-N. The full InChI is InChI=1S/C29H50O6/c1-7-17(15(2)3)26(34)25(33)16(4)19-8-9-20-18-12-24(32)29(35)14-23(31)22(30)13-28(29,6)21(18)10-11-27(19,20)5/h15-23,25-26,30-31,33-35H,7-14H2,1-6H3/t16-,17-,18?,19+,20?,21?,22-,23-,25-,26-,27+,28+,29-/m0/s1.
What are the key properties of (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 494.71 g/mol, XLogP of 3.31, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 5272669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).