(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C42H78O — CID 139586091

IUPAC(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCCCCCCCCCCCO[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C42H78O/c1-8-9-10-11-12-13-14-15-16-17-18-19-30-43-36-26-28-41(6)35(31-36)22-23-37-39-25-24-38(42(39,7)29-27-40(37)41)34(5)21-20-33(4)32(2)3/h32-40H,8-31H2,1-7H3/t33-,34-,35?,36+,37+,38-,39+,40+,41+,42-/m1/s1
InChIKeyCHSUSALJIGYQFO-CQDGVTQCSA-N
MW599.09 g/mol
LogP13.44
Rot. Bonds19

About (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 139586091) has the molecular formula C42H78O and a molecular weight of 599.09 g/mol. Its IUPAC name is (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID139586091
Molecular FormulaC42H78O
Molecular Weight599.09 g/mol
Exact Mass598.61
IUPAC Name(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCCCCCCCCCCCO[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C42H78O/c1-8-9-10-11-12-13-14-15-16-17-18-19-30-43-36-26-28-41(6)35(31-36)22-23-37-39-25-24-38(42(39,7)29-27-40(37)41)34(5)21-20-33(4)32(2)3/h32-40H,8-31H2,1-7H3/t33-,34-,35?,36+,37+,38-,39+,40+,41+,42-/m1/s1
InChIKeyCHSUSALJIGYQFO-CQDGVTQCSA-N
XLogP13.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 139586091) is (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CCCCCCCCCCCCCCO[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is CHSUSALJIGYQFO-CQDGVTQCSA-N. The full InChI is InChI=1S/C42H78O/c1-8-9-10-11-12-13-14-15-16-17-18-19-30-43-36-26-28-41(6)35(31-36)22-23-37-39-25-24-38(42(39,7)29-27-40(37)41)34(5)21-20-33(4)32(2)3/h32-40H,8-31H2,1-7H3/t33-,34-,35?,36+,37+,38-,39+,40+,41+,42-/m1/s1.
What are the key properties of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 599.09 g/mol, XLogP of 13.44, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 139586091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).