(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C32H46N2O2 — CID 23519813

IUPAC(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12)CCCc1cccnc1
InChIInChI=1S/C32H46N2O2/c1-32-21-25(10-4-3-5-18-34(2)19-7-9-23-8-6-17-33-22-23)31-27-14-12-26(35)20-24(27)11-13-28(31)29(32)15-16-30(32)36/h6,8,12,14,17,20,22,25,28-31,35-36H,3-5,7,9-11,13,15-16,18-19,21H2,1-2H3/t25-,28-,29-,30-,31+,32-/m0/s1
InChIKeyVLGKXBHFTYZZEX-HKJUBNQKSA-N
MW490.73 g/mol
LogP6.36
Rot. Bonds10

About (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-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-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 23519813) has the molecular formula C32H46N2O2 and a molecular weight of 490.73 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-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-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID23519813
Molecular FormulaC32H46N2O2
Molecular Weight490.73 g/mol
Exact Mass490.36
IUPAC Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12)CCCc1cccnc1
InChIInChI=1S/C32H46N2O2/c1-32-21-25(10-4-3-5-18-34(2)19-7-9-23-8-6-17-33-22-23)31-27-14-12-26(35)20-24(27)11-13-28(31)29(32)15-16-30(32)36/h6,8,12,14,17,20,22,25,28-31,35-36H,3-5,7,9-11,13,15-16,18-19,21H2,1-2H3/t25-,28-,29-,30-,31+,32-/m0/s1
InChIKeyVLGKXBHFTYZZEX-HKJUBNQKSA-N
XLogP6.36
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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CID 9991838
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CID 10466776
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CID 10689427
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CID 49863820
CID 49863820

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-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-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 23519813) is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-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-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-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-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CN(CCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12)CCCc1cccnc1.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is VLGKXBHFTYZZEX-HKJUBNQKSA-N. The full InChI is InChI=1S/C32H46N2O2/c1-32-21-25(10-4-3-5-18-34(2)19-7-9-23-8-6-17-33-22-23)31-27-14-12-26(35)20-24(27)11-13-28(31)29(32)15-16-30(32)36/h6,8,12,14,17,20,22,25,28-31,35-36H,3-5,7,9-11,13,15-16,18-19,21H2,1-2H3/t25-,28-,29-,30-,31+,32-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-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-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 490.73 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(3-pyridin-3-ylpropyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 23519813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).