(8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

C29H46O10 — CID 57047003

IUPAC(8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(C(O)CO)C(CC(O)CO)(C(O)CO)C(O)CO
InChIInChI=1S/C29H46O10/c1-26-7-5-17(34)9-16(26)3-4-19-20-6-8-29(24(39)15-33,27(20,2)11-21(36)25(19)26)28(22(37)13-31,23(38)14-32)10-18(35)12-30/h9,18-20,22-25,30-33,35,37-39H,3-8,10-15H2,1-2H3/t18?,19-,20-,22?,23?,24?,25+,26-,27-,28?,29+/m0/s1
InChIKeyHLEDQQBHCLMZKO-SIQJDHJLSA-N
MW554.68 g/mol
LogP-0.53
Rot. Bonds10

About (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 57047003) has the molecular formula C29H46O10 and a molecular weight of 554.68 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID57047003
Molecular FormulaC29H46O10
Molecular Weight554.68 g/mol
Exact Mass554.31
IUPAC Name(8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(C(O)CO)C(CC(O)CO)(C(O)CO)C(O)CO
InChIInChI=1S/C29H46O10/c1-26-7-5-17(34)9-16(26)3-4-19-20-6-8-29(24(39)15-33,27(20,2)11-21(36)25(19)26)28(22(37)13-31,23(38)14-32)10-18(35)12-30/h9,18-20,22-25,30-33,35,37-39H,3-8,10-15H2,1-2H3/t18?,19-,20-,22?,23?,24?,25+,26-,27-,28?,29+/m0/s1
InChIKeyHLEDQQBHCLMZKO-SIQJDHJLSA-N
XLogP-0.53
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 5-0.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 13367714
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 162944268
(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 95560774
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
(8S,9R,10R,13S,14S)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67120977
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 57252732
[(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea
CID 54611260

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 57047003) is (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(C(O)CO)C(CC(O)CO)(C(O)CO)C(O)CO.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is HLEDQQBHCLMZKO-SIQJDHJLSA-N. The full InChI is InChI=1S/C29H46O10/c1-26-7-5-17(34)9-16(26)3-4-19-20-6-8-29(24(39)15-33,27(20,2)11-21(36)25(19)26)28(22(37)13-31,23(38)14-32)10-18(35)12-30/h9,18-20,22-25,30-33,35,37-39H,3-8,10-15H2,1-2H3/t18?,19-,20-,22?,23?,24?,25+,26-,27-,28?,29+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 554.68 g/mol, XLogP of -0.53, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-[3-(1,2-dihydroxyethyl)-1,2,5,6-tetrahydroxyhexan-3-yl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 57047003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).