(3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C22H36O2 — CID 14236522

IUPAC(3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)C(C)(C)C[C@@H]32)C1
InChIInChI=1S/C22H36O2/c1-20(2)13-18-16-7-6-14-12-15(24-5)8-10-21(14,3)17(16)9-11-22(18,4)19(20)23/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,21-,22-/m0/s1
InChIKeyIZGFTAHESUHAEQ-HBVZMQQDSA-N
MW332.53 g/mol
LogP5.25
Rot. Bonds1

About (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 14236522) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID14236522
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)C(C)(C)C[C@@H]32)C1
InChIInChI=1S/C22H36O2/c1-20(2)13-18-16-7-6-14-12-15(24-5)8-10-21(14,3)17(16)9-11-22(18,4)19(20)23/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,21-,22-/m0/s1
InChIKeyIZGFTAHESUHAEQ-HBVZMQQDSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 14236522) is (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)C(C)(C)C[C@@H]32)C1.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IZGFTAHESUHAEQ-HBVZMQQDSA-N. The full InChI is InChI=1S/C22H36O2/c1-20(2)13-18-16-7-6-14-12-15(24-5)8-10-21(14,3)17(16)9-11-22(18,4)19(20)23/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,21-,22-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 332.53 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13,16,16-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 14236522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).