(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one

C31H50O3 — CID 163195256

IUPAC(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one
SMILESCO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)C[C@@H]5C[C@@H](C)C(=O)O5)CC[C@@]4(C)C3=CC[C@@H]2C1(C)C
InChIInChI=1S/C31H50O3/c1-19(17-21-18-20(2)27(32)34-21)22-11-15-31(7)24-9-10-25-28(3,4)26(33-8)13-14-29(25,5)23(24)12-16-30(22,31)6/h9,19-23,25-26H,10-18H2,1-8H3/t19-,20-,21-,22-,23-,25-,26-,29-,30-,31+/m1/s1
InChIKeyITNQPALSAHOOMB-JDSWAXIJSA-N
MW470.74 g/mol
LogP7.58
Rot. Bonds4

About (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one

(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one (PubChem CID 163195256) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one
PubChem CID163195256
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one
SMILESCO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)C[C@@H]5C[C@@H](C)C(=O)O5)CC[C@@]4(C)C3=CC[C@@H]2C1(C)C
InChIInChI=1S/C31H50O3/c1-19(17-21-18-20(2)27(32)34-21)22-11-15-31(7)24-9-10-25-28(3,4)26(33-8)13-14-29(25,5)23(24)12-16-30(22,31)6/h9,19-23,25-26H,10-18H2,1-8H3/t19-,20-,21-,22-,23-,25-,26-,29-,30-,31+/m1/s1
InChIKeyITNQPALSAHOOMB-JDSWAXIJSA-N
XLogP7.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one?
The IUPAC name of (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one (CID 163195256) is (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one is CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)C[C@@H]5C[C@@H](C)C(=O)O5)CC[C@@]4(C)C3=CC[C@@H]2C1(C)C.
What is the InChIKey of (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one?
The InChIKey is ITNQPALSAHOOMB-JDSWAXIJSA-N. The full InChI is InChI=1S/C31H50O3/c1-19(17-21-18-20(2)27(32)34-21)22-11-15-31(7)24-9-10-25-28(3,4)26(33-8)13-14-29(25,5)23(24)12-16-30(22,31)6/h9,19-23,25-26H,10-18H2,1-8H3/t19-,20-,21-,22-,23-,25-,26-,29-,30-,31+/m1/s1.
What are the key properties of (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one?
(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one has a molecular weight of 470.74 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one is sourced from PubChem (CID 163195256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).