(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C30H52 — CID 71371529

IUPAC(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC(C)(C)C12
InChIInChI=1S/C30H52/c1-20(2)11-9-12-21(3)24-13-14-25-23-19-22(4)27-28(5,6)16-10-17-30(27,8)26(23)15-18-29(24,25)7/h20-21,23-27H,4,9-19H2,1-3,5-8H3/t21-,23+,24-,25+,26+,27?,29-,30-/m1/s1
InChIKeyFOWHEPAEIBBQRP-XPSJYITRSA-N
MW412.75 g/mol
LogP9.30
Rot. Bonds5

About (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 71371529) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID71371529
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC(C)(C)C12
InChIInChI=1S/C30H52/c1-20(2)11-9-12-21(3)24-13-14-25-23-19-22(4)27-28(5,6)16-10-17-30(27,8)26(23)15-18-29(24,25)7/h20-21,23-27H,4,9-19H2,1-3,5-8H3/t21-,23+,24-,25+,26+,27?,29-,30-/m1/s1
InChIKeyFOWHEPAEIBBQRP-XPSJYITRSA-N
XLogP9.30
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 ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 102381504
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile
CID 20835550
(NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide
CID 134883181
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 71371529) is (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C=C1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC(C)(C)C12.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is FOWHEPAEIBBQRP-XPSJYITRSA-N. The full InChI is InChI=1S/C30H52/c1-20(2)11-9-12-21(3)24-13-14-25-23-19-22(4)27-28(5,6)16-10-17-30(27,8)26(23)15-18-29(24,25)7/h20-21,23-27H,4,9-19H2,1-3,5-8H3/t21-,23+,24-,25+,26+,27?,29-,30-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 412.75 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 71371529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).