(8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C25H38O3 — CID 53318580

IUPAC(8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(C)(C)OCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C25H38O3/c1-24(2,3)28-13-5-6-17-15-25(4)21(11-12-22(25)27)20-9-7-16-14-18(26)8-10-19(16)23(17)20/h8,10,14,17,20-23,26-27H,5-7,9,11-13,15H2,1-4H3/t17-,20-,21-,22-,23+,25-/m0/s1
InChIKeyQBVDFBVTDVWGKH-OBGHYYFISA-N
MW386.58 g/mol
LogP5.43
Rot. Bonds4

About (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53318580) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID53318580
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(C)(C)OCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C25H38O3/c1-24(2,3)28-13-5-6-17-15-25(4)21(11-12-22(25)27)20-9-7-16-14-18(26)8-10-19(16)23(17)20/h8,10,14,17,20-23,26-27H,5-7,9,11-13,15H2,1-4H3/t17-,20-,21-,22-,23+,25-/m0/s1
InChIKeyQBVDFBVTDVWGKH-OBGHYYFISA-N
XLogP5.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 53318580) is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC(C)(C)OCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is QBVDFBVTDVWGKH-OBGHYYFISA-N. The full InChI is InChI=1S/C25H38O3/c1-24(2,3)28-13-5-6-17-15-25(4)21(11-12-22(25)27)20-9-7-16-14-18(26)8-10-19(16)23(17)20/h8,10,14,17,20-23,26-27H,5-7,9,11-13,15H2,1-4H3/t17-,20-,21-,22-,23+,25-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 386.58 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53318580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).