(1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol

C31H52O5 — CID 73354987

IUPAC(1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
SMILESCO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,29+,30-,31+/m0/s1
InChIKeyPNEVHPUMSSFAQE-FECCMMPESA-N
MW504.75 g/mol
LogP5.46
Rot. Bonds4

About (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol

(1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol (PubChem CID 73354987) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
PubChem CID73354987
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name(1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
SMILESCO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,29+,30-,31+/m0/s1
InChIKeyPNEVHPUMSSFAQE-FECCMMPESA-N
XLogP5.46
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol?
The IUPAC name of (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol (CID 73354987) is (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol is CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol?
The InChIKey is PNEVHPUMSSFAQE-FECCMMPESA-N. The full InChI is InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,29+,30-,31+/m0/s1.
What are the key properties of (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol?
(1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol has a molecular weight of 504.75 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 73354987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).