(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one

C22H34O — CID 12071382

IUPAC(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C=CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H34O/c1-19(2)16-10-14-22(5)17(20(16,3)13-11-18(19)23)9-8-15-7-6-12-21(15,22)4/h6-7,15-17H,8-14H2,1-5H3/t15-,16-,17+,20-,21+,22+/m0/s1
InChIKeySCVQXPPZHIKYMJ-AQUCMXFHSA-N
MW314.51 g/mol
LogP5.79
Rot. Bonds

About (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one

(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 12071382) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID12071382
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C=CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H34O/c1-19(2)16-10-14-22(5)17(20(16,3)13-11-18(19)23)9-8-15-7-6-12-21(15,22)4/h6-7,15-17H,8-14H2,1-5H3/t15-,16-,17+,20-,21+,22+/m0/s1
InChIKeySCVQXPPZHIKYMJ-AQUCMXFHSA-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 (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

15-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 78385083
(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyl-3H-pyran-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50908217
(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one
CID 102587960
4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione
CID 73208326
(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
CID 21140118
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one
CID 22296929
(1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione
CID 71567452
(4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
CID 162912965
(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 130413740
(4aR,6aR,6aR,6bR,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-dione
CID 22213562
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-oxohept-4-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162859086

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one (CID 12071382) is (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one is CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C=CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SCVQXPPZHIKYMJ-AQUCMXFHSA-N. The full InChI is InChI=1S/C22H34O/c1-19(2)16-10-14-22(5)17(20(16,3)13-11-18(19)23)9-8-15-7-6-12-21(15,22)4/h6-7,15-17H,8-14H2,1-5H3/t15-,16-,17+,20-,21+,22+/m0/s1.
What are the key properties of (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one?
(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-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 (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 12071382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).