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

C24H36O3 — CID 53317162

IUPAC(8S,9S,11S,13S,14S,17S)-13-methyl-11-(3-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(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/C24H36O3/c1-15(2)27-12-4-5-17-14-24(3)21(10-11-22(24)26)20-8-6-16-13-18(25)7-9-19(16)23(17)20/h7,9,13,15,17,20-23,25-26H,4-6,8,10-12,14H2,1-3H3/t17-,20-,21-,22-,23+,24-/m0/s1
InChIKeyHCOITSKITNMVHU-QIRFFAKOSA-N
MW372.55 g/mol
LogP5.04
Rot. Bonds5

About (8S,9S,11S,13S,14S,17S)-13-methyl-11-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53317162) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-13-methyl-11-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID53317162
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-(3-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(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/C24H36O3/c1-15(2)27-12-4-5-17-14-24(3)21(10-11-22(24)26)20-8-6-16-13-18(25)7-9-19(16)23(17)20/h7,9,13,15,17,20-23,25-26H,4-6,8,10-12,14H2,1-3H3/t17-,20-,21-,22-,23+,24-/m0/s1
InChIKeyHCOITSKITNMVHU-QIRFFAKOSA-N
XLogP5.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.04
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-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 53317162) is (8S,9S,11S,13S,14S,17S)-13-methyl-11-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC(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-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HCOITSKITNMVHU-QIRFFAKOSA-N. The full InChI is InChI=1S/C24H36O3/c1-15(2)27-12-4-5-17-14-24(3)21(10-11-22(24)26)20-8-6-16-13-18(25)7-9-19(16)23(17)20/h7,9,13,15,17,20-23,25-26H,4-6,8,10-12,14H2,1-3H3/t17-,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-13-methyl-11-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 372.55 g/mol, XLogP of 5.04, 5 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-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53317162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).