(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

C32H56O5 — CID 132531934

IUPAC(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
SMILESC=CC[C@@]1(O)C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)[C@H](O)[C@H](O)[C@@H](CC)C(C)C)CC[C@@H]23)[C@@]2(C)C[C@@H](O)[C@@H](O)C[C@H]12
InChIInChI=1S/C32H56O5/c1-8-13-32(37)16-21-23-11-10-22(19(5)28(35)29(36)20(9-2)18(3)4)30(23,6)14-12-24(21)31(7)17-26(34)25(33)15-27(31)32/h8,18-29,33-37H,1,9-17H2,2-7H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32+/m0/s1
InChIKeyHEKOPUDSMGEENV-BASFAOARSA-N
MW520.80 g/mol
LogP4.93
Rot. Bonds8

About (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

(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 (PubChem CID 132531934) has the molecular formula C32H56O5 and a molecular weight of 520.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132531934
Molecular FormulaC32H56O5
Molecular Weight520.80 g/mol
Exact Mass520.41
IUPAC Name(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
SMILESC=CC[C@@]1(O)C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)[C@H](O)[C@H](O)[C@@H](CC)C(C)C)CC[C@@H]23)[C@@]2(C)C[C@@H](O)[C@@H](O)C[C@H]12
InChIInChI=1S/C32H56O5/c1-8-13-32(37)16-21-23-11-10-22(19(5)28(35)29(36)20(9-2)18(3)4)30(23,6)14-12-24(21)31(7)17-26(34)25(33)15-27(31)32/h8,18-29,33-37H,1,9-17H2,2-7H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32+/m0/s1
InChIKeyHEKOPUDSMGEENV-BASFAOARSA-N
XLogP4.93
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.80
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
(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
(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
(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
(2R,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 162955329
(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@]1(O)C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)[C@H](O)[C@H](O)[C@@H](CC)C(C)C)CC[C@@H]23)[C@@]2(C)C[C@@H](O)[C@@H](O)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is HEKOPUDSMGEENV-BASFAOARSA-N. The full InChI is InChI=1S/C32H56O5/c1-8-13-32(37)16-21-23-11-10-22(19(5)28(35)29(36)20(9-2)18(3)4)30(23,6)14-12-24(21)31(7)17-26(34)25(33)15-27(31)32/h8,18-29,33-37H,1,9-17H2,2-7H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.80 g/mol, XLogP of 4.93, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132531934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).