methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

C31H52O3 — CID 14889276

IUPACmethyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C31H52O3/c1-20(2)10-9-11-21(3)22-15-19-31(27(33)34-8)24-12-13-25-28(4,5)26(32)16-17-29(25,6)23(24)14-18-30(22,31)7/h12,20-23,25-26,32H,9-11,13-19H2,1-8H3/t21-,22-,23+,25+,26+,29-,30-,31+/m1/s1
InChIKeyNIXJPSUDRMONAL-XRPBSQEFSA-N
MW472.75 g/mol
LogP7.57
Rot. Bonds6

About methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate (PubChem CID 14889276) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
PubChem CID14889276
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Namemethyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C31H52O3/c1-20(2)10-9-11-21(3)22-15-19-31(27(33)34-8)24-12-13-25-28(4,5)26(32)16-17-29(25,6)23(24)14-18-30(22,31)7/h12,20-23,25-26,32H,9-11,13-19H2,1-8H3/t21-,22-,23+,25+,26+,29-,30-,31+/m1/s1
InChIKeyNIXJPSUDRMONAL-XRPBSQEFSA-N
XLogP7.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate with MolForge

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Related Compounds

(3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 14015390
(3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15480065
[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 634340
methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 163061130
methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
CID 163061126
(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22213306
[(3S,9R,10R,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 67924621
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136
6-[(5S,9S,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 129316910

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The IUPAC name of methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate (CID 14889276) is methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate.
What is the SMILES notation for methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The canonical SMILES for methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate is COC(=O)[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C.
What is the InChIKey of methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The InChIKey is NIXJPSUDRMONAL-XRPBSQEFSA-N. The full InChI is InChI=1S/C31H52O3/c1-20(2)10-9-11-21(3)22-15-19-31(27(33)34-8)24-12-13-25-28(4,5)26(32)16-17-29(25,6)23(24)14-18-30(22,31)7/h12,20-23,25-26,32H,9-11,13-19H2,1-8H3/t21-,22-,23+,25+,26+,29-,30-,31+/m1/s1.
What are the key properties of methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate has a molecular weight of 472.75 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate is sourced from PubChem (CID 14889276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).