(3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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

C31H54O3 — CID 14523400

IUPAC(3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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
SMILESCOCCOCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H54O3/c1-22(2)8-7-9-23(3)27-12-13-28-26-11-10-24-20-25(34-21-33-19-18-32-6)14-16-30(24,4)29(26)15-17-31(27,28)5/h10,22-23,25-29H,7-9,11-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyZGXZEJFIDOJWOU-BWVDWJPHSA-N
MW474.77 g/mol
LogP8.03
Rot. Bonds11

About (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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

(3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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 (PubChem CID 14523400) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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
PubChem CID14523400
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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
SMILESCOCCOCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H54O3/c1-22(2)8-7-9-23(3)27-12-13-28-26-11-10-24-20-25(34-21-33-19-18-32-6)14-16-30(24,4)29(26)15-17-31(27,28)5/h10,22-23,25-29H,7-9,11-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyZGXZEJFIDOJWOU-BWVDWJPHSA-N
XLogP8.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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 (CID 14523400) is (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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 is COCCOCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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?
The InChIKey is ZGXZEJFIDOJWOU-BWVDWJPHSA-N. The full InChI is InChI=1S/C31H54O3/c1-22(2)8-7-9-23(3)27-12-13-28-26-11-10-24-20-25(34-21-33-19-18-32-6)14-16-30(24,4)29(26)15-17-31(27,28)5/h10,22-23,25-29H,7-9,11-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30+,31-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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?
(3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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 has a molecular weight of 474.77 g/mol, XLogP of 8.03, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-3-(2-methoxyethoxymethoxy)-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 is sourced from PubChem (CID 14523400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).