(5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C31H48O2 — CID 162863739

IUPAC(5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C=C(O)C(=O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C31H48O2/c1-19(2)20(3)10-11-21(4)22-14-16-31(9)24-12-13-26-28(5,6)27(33)25(32)18-29(26,7)23(24)15-17-30(22,31)8/h18-19,21-22,26,32H,3,10-17H2,1-2,4-9H3/t21-,22-,26+,29-,30-,31+/m1/s1
InChIKeyHCQNHBTVIFBLMZ-LWLHSFJFSA-N
MW452.72 g/mol
LogP8.60
Rot. Bonds5

About (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162863739) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID162863739
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name(5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C=C(O)C(=O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C31H48O2/c1-19(2)20(3)10-11-21(4)22-14-16-31(9)24-12-13-26-28(5,6)27(33)25(32)18-29(26,7)23(24)15-17-30(22,31)8/h18-19,21-22,26,32H,3,10-17H2,1-2,4-9H3/t21-,22-,26+,29-,30-,31+/m1/s1
InChIKeyHCQNHBTVIFBLMZ-LWLHSFJFSA-N
XLogP8.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162863737
4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 14704503
10,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 633909
(6R)-6-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 24862540
(2R)-2-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanal
CID 162973609
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6440614
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341
(4R)-4-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 87173610
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513
(Z,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 10410903
(Z)-2-methyl-6-[(13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 126738256
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413

Frequently Asked Questions

What is the IUPAC name of (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 162863739) is (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C=C(O)C(=O)C(C)(C)[C@@H]1CC3)C(C)C.
What is the InChIKey of (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HCQNHBTVIFBLMZ-LWLHSFJFSA-N. The full InChI is InChI=1S/C31H48O2/c1-19(2)20(3)10-11-21(4)22-14-16-31(9)24-12-13-26-28(5,6)27(33)25(32)18-29(26,7)23(24)15-17-30(22,31)8/h18-19,21-22,26,32H,3,10-17H2,1-2,4-9H3/t21-,22-,26+,29-,30-,31+/m1/s1.
What are the key properties of (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 452.72 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10R,13R,14R,17R)-2-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162863739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).