16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

C34H56O9 — CID 163113401

IUPAC16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILESCOC1C(O)C(OC2CC3=C4C(O)C(O)C5CC(O)CCC5(C)C4CCC3(C)C2C(C)C=CCC(C)C)OC1C(O)CO
InChIInChI=1S/C34H56O9/c1-17(2)8-7-9-18(3)26-24(42-32-29(40)31(41-6)30(43-32)23(37)16-35)15-21-25-20(11-13-34(21,26)5)33(4)12-10-19(36)14-22(33)27(38)28(25)39/h7,9,17-20,22-24,26-32,35-40H,8,10-16H2,1-6H3
InChIKeySCTFOQXERPPMRD-UHFFFAOYSA-N
MW608.81 g/mol
LogP2.70
Rot. Bonds9

About 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol (PubChem CID 163113401) has the molecular formula C34H56O9 and a molecular weight of 608.81 g/mol. Its IUPAC name is 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol.

Molecular Properties

Compound Name16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
PubChem CID163113401
Molecular FormulaC34H56O9
Molecular Weight608.81 g/mol
Exact Mass608.39
IUPAC Name16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILESCOC1C(O)C(OC2CC3=C4C(O)C(O)C5CC(O)CCC5(C)C4CCC3(C)C2C(C)C=CCC(C)C)OC1C(O)CO
InChIInChI=1S/C34H56O9/c1-17(2)8-7-9-18(3)26-24(42-32-29(40)31(41-6)30(43-32)23(37)16-35)15-21-25-20(11-13-34(21,26)5)33(4)12-10-19(36)14-22(33)27(38)28(25)39/h7,9,17-20,22-24,26-32,35-40H,8,10-16H2,1-6H3
InChIKeySCTFOQXERPPMRD-UHFFFAOYSA-N
XLogP2.70
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.81
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol
CID 46871621
(3S,7R,10S,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 23427233
(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-methoxyoxolane-2,3-diol
CID 100962082
(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-methoxyoxolane-2,3-diol
CID 102594814
(1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 23426246
(1S)-1-[(2R,3S,4R,5S)-5-ethoxy-3-hydroxy-4-methoxyoxolan-2-yl]ethane-1,2-diol
CID 70617572
(2R,3S,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 130444434
(2R,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-6-methoxyoxane-3,4,5-triol
CID 18664777
(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-methoxyoxolane-2,4-diol
CID 102594810
(3S,5R,10S,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424840
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70410550
(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91853001

Frequently Asked Questions

What is the IUPAC name of 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The IUPAC name of 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol (CID 163113401) is 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol.
What is the SMILES notation for 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The canonical SMILES for 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol is COC1C(O)C(OC2CC3=C4C(O)C(O)C5CC(O)CCC5(C)C4CCC3(C)C2C(C)C=CCC(C)C)OC1C(O)CO.
What is the InChIKey of 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The InChIKey is SCTFOQXERPPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O9/c1-17(2)8-7-9-18(3)26-24(42-32-29(40)31(41-6)30(43-32)23(37)16-35)15-21-25-20(11-13-34(21,26)5)33(4)12-10-19(36)14-22(33)27(38)28(25)39/h7,9,17-20,22-24,26-32,35-40H,8,10-16H2,1-6H3.
What are the key properties of 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol has a molecular weight of 608.81 g/mol, XLogP of 2.70, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[5-(1,2-dihydroxyethyl)-3-hydroxy-4-methoxyoxolan-2-yl]oxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol is sourced from PubChem (CID 163113401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).