2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane

C28H46O2 — CID 70580686

IUPAC2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane
SMILESC[C@H](CCCC1(C)OCCO1)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H46O2/c1-20(8-7-16-28(4)29-18-19-30-28)23-12-13-24-22-11-10-21-9-5-6-15-26(21,2)25(22)14-17-27(23,24)3/h10,20,22-25H,5-9,11-19H2,1-4H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyQGHYTHPPLSQEIB-HKQCOZBKSA-N
MW414.67 g/mol
LogP7.52
Rot. Bonds5

About 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane

2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane (PubChem CID 70580686) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane
PubChem CID70580686
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane
SMILESC[C@H](CCCC1(C)OCCO1)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H46O2/c1-20(8-7-16-28(4)29-18-19-30-28)23-12-13-24-22-11-10-21-9-5-6-15-26(21,2)25(22)14-17-27(23,24)3/h10,20,22-25H,5-9,11-19H2,1-4H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyQGHYTHPPLSQEIB-HKQCOZBKSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane 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
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22826081
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 57186453
10,13-dimethyl-17-(5,5,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790683
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 54432232
6-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one
CID 170790668
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-1-ol
CID 67584845
(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 125029437
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139024553
10,13-dimethyl-17-[(E)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790563
N,10,13-trimethyl-N-(4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 170790646

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane (CID 70580686) is 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane is C[C@H](CCCC1(C)OCCO1)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane?
The InChIKey is QGHYTHPPLSQEIB-HKQCOZBKSA-N. The full InChI is InChI=1S/C28H46O2/c1-20(8-7-16-28(4)29-18-19-30-28)23-12-13-24-22-11-10-21-9-5-6-15-26(21,2)25(22)14-17-27(23,24)3/h10,20,22-25H,5-9,11-19H2,1-4H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1.
What are the key properties of 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane?
2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane has a molecular weight of 414.67 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 70580686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).