[(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C33H56O2 — CID 57375374

IUPAC[(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC1(CC)C2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1OC(C)=O
InChIInChI=1S/C33H56O2/c1-9-33(10-2)29-17-14-25-27-16-15-26(23(5)13-11-12-22(3)4)31(27,7)20-18-28(25)32(29,8)21-19-30(33)35-24(6)34/h17,22-23,25-28,30H,9-16,18-21H2,1-8H3/t23-,25+,26-,27+,28+,30?,31-,32-/m1/s1
InChIKeyQLRYFCBBKNTSOH-OSYGIMJVSA-N
MW484.81 g/mol
LogP9.38
Rot. Bonds8

About [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 57375374) has the molecular formula C33H56O2 and a molecular weight of 484.81 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID57375374
Molecular FormulaC33H56O2
Molecular Weight484.81 g/mol
Exact Mass484.43
IUPAC Name[(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC1(CC)C2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1OC(C)=O
InChIInChI=1S/C33H56O2/c1-9-33(10-2)29-17-14-25-27-16-15-26(23(5)13-11-12-22(3)4)31(27,7)20-18-28(25)32(29,8)21-19-30(33)35-24(6)34/h17,22-23,25-28,30H,9-16,18-21H2,1-8H3/t23-,25+,26-,27+,28+,30?,31-,32-/m1/s1
InChIKeyQLRYFCBBKNTSOH-OSYGIMJVSA-N
XLogP9.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-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-4-yl] acetate
CID 71748929
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(10R,13R)-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-3-yl] acetate
CID 167169582
[(3S,10R,13R)-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-3-yl] acetate
CID 6427285
[(3R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 99571094
[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate
CID 58566970
[10,13-dimethyl-17-(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]-4-yl] acetate
CID 4190743
[10-ethyl-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163575320
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739576
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739578
[(8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99575510
[(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030324

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 57375374) is [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCC1(CC)C2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1OC(C)=O.
What is the InChIKey of [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is QLRYFCBBKNTSOH-OSYGIMJVSA-N. The full InChI is InChI=1S/C33H56O2/c1-9-33(10-2)29-17-14-25-27-16-15-26(23(5)13-11-12-22(3)4)31(27,7)20-18-28(25)32(29,8)21-19-30(33)35-24(6)34/h17,22-23,25-28,30H,9-16,18-21H2,1-8H3/t23-,25+,26-,27+,28+,30?,31-,32-/m1/s1.
What are the key properties of [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 484.81 g/mol, XLogP of 9.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 57375374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).