(2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C22H34O — CID 54385750

IUPAC(2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC1=C2CC[C@H](C)C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)[C@H](C)C[C@H]3[C@@H]2C1
InChIInChI=1S/C22H34O/c1-13-6-7-17-14(2)10-16-18(22(17,5)12-13)8-9-21(4)19(16)11-15(3)20(21)23/h13,15-16,18-19H,6-12H2,1-5H3/t13-,15+,16+,18-,19-,21-,22-/m0/s1
InChIKeyVDCTZTCOCZKHKP-PJCZOTEMSA-N
MW314.51 g/mol
LogP5.79
Rot. Bonds

About (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 54385750) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID54385750
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC1=C2CC[C@H](C)C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)[C@H](C)C[C@H]3[C@@H]2C1
InChIInChI=1S/C22H34O/c1-13-6-7-17-14(2)10-16-18(22(17,5)12-13)8-9-21(4)19(16)11-15(3)20(21)23/h13,15-16,18-19H,6-12H2,1-5H3/t13-,15+,16+,18-,19-,21-,22-/m0/s1
InChIKeyVDCTZTCOCZKHKP-PJCZOTEMSA-N
XLogP5.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70407852
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
(1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 58756548
carbanide;ethane;(5R)-5-ethyl-3,13,16-trimethyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;formaldehyde;methanol;rhodium
CID 155752454
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163530349
3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163383778
2-[(E)-[(5S,8R,9S,10S,13S,14S)-10,13,16-trimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
CID 167165586
(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70614887
(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54424560
(3S,8R,9S,10R,13S,14S,16S)-16-fluoro-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70403096
(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70421677

Frequently Asked Questions

What is the IUPAC name of (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 54385750) is (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC1=C2CC[C@H](C)C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)[C@H](C)C[C@H]3[C@@H]2C1.
What is the InChIKey of (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is VDCTZTCOCZKHKP-PJCZOTEMSA-N. The full InChI is InChI=1S/C22H34O/c1-13-6-7-17-14(2)10-16-18(22(17,5)12-13)8-9-21(4)19(16)11-15(3)20(21)23/h13,15-16,18-19H,6-12H2,1-5H3/t13-,15+,16+,18-,19-,21-,22-/m0/s1.
What are the key properties of (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 314.51 g/mol, XLogP of 5.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,9S,10R,13S,14S,16R)-2,6,10,13,16-pentamethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 54385750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).