(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C30H46O3 — CID 56930237

IUPAC(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O3/c1-18(2)15-20(31)16-19(3)21-9-13-30(8)23-17-24(32)26-27(4,5)25(33)11-12-28(26,6)22(23)10-14-29(21,30)7/h15,17,19,21-22,25-26,33H,9-14,16H2,1-8H3/t19-,21-,22-,25-,26-,28+,29-,30+/m0/s1
InChIKeyRXZDJBWSJUDINR-JARQSZBVSA-N
MW454.70 g/mol
LogP6.69
Rot. Bonds4

About (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 56930237) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID56930237
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O3/c1-18(2)15-20(31)16-19(3)21-9-13-30(8)23-17-24(32)26-27(4,5)25(33)11-12-28(26,6)22(23)10-14-29(21,30)7/h15,17,19,21-22,25-26,33H,9-14,16H2,1-8H3/t19-,21-,22-,25-,26-,28+,29-,30+/m0/s1
InChIKeyRXZDJBWSJUDINR-JARQSZBVSA-N
XLogP6.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 56930237) is (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is RXZDJBWSJUDINR-JARQSZBVSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(2)15-20(31)16-19(3)21-9-13-30(8)23-17-24(32)26-27(4,5)25(33)11-12-28(26,6)22(23)10-14-29(21,30)7/h15,17,19,21-22,25-26,33H,9-14,16H2,1-8H3/t19-,21-,22-,25-,26-,28+,29-,30+/m0/s1.
What are the key properties of (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 454.70 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 56930237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).