(8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene

C30H52 — CID 143705242

IUPAC(8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)C1CC[C@@]2(C)[C@]3(C)CC=C4CCCC[C@]4(C)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C30H52/c1-22(2)12-11-13-23(3)25-16-19-28(6)27(25,5)20-21-29(7)26(4)17-10-9-14-24(26)15-18-30(28,29)8/h15,22-23,25H,9-14,16-21H2,1-8H3/t23-,25?,26+,27-,28-,29-,30+/m1/s1
InChIKeyPOBKKEVYOHWFGI-SBLMCFEJSA-N
MW412.75 g/mol
LogP9.59
Rot. Bonds5

About (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 143705242) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID143705242
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name(8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)C1CC[C@@]2(C)[C@]3(C)CC=C4CCCC[C@]4(C)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C30H52/c1-22(2)12-11-13-23(3)25-16-19-28(6)27(25,5)20-21-29(7)26(4)17-10-9-14-24(26)15-18-30(28,29)8/h15,22-23,25H,9-14,16-21H2,1-8H3/t23-,25?,26+,27-,28-,29-,30+/m1/s1
InChIKeyPOBKKEVYOHWFGI-SBLMCFEJSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 142279133
2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
CID 4281168
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162946202
(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91691424
(3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 123557991
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-amine
CID 90882273
(3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 143227846
3a,6,10a,12a-tetramethyl-1-(6-methylheptan-2-yl)-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepin-8-one
CID 78292126
trimethyl-[[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
CID 635617
3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 163047664
(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 126760840

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 143705242) is (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)C1CC[C@@]2(C)[C@]3(C)CC=C4CCCC[C@]4(C)[C@@]3(C)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is POBKKEVYOHWFGI-SBLMCFEJSA-N. The full InChI is InChI=1S/C30H52/c1-22(2)12-11-13-23(3)25-16-19-28(6)27(25,5)20-21-29(7)26(4)17-10-9-14-24(26)15-18-30(28,29)8/h15,22-23,25H,9-14,16-21H2,1-8H3/t23-,25?,26+,27-,28-,29-,30+/m1/s1.
What are the key properties of (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 412.75 g/mol, XLogP of 9.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 143705242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).