(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride

C30H40ClN3O3 — CID 54585599

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1.Cl
InChIInChI=1S/C30H39N3O3.ClH/c1-29-11-10-21(34)17-20(29)6-7-22-23-8-9-24(30(23,2)18-25(35)28(22)29)26(36)19-32-13-15-33(16-14-32)27-5-3-4-12-31-27;/h3-5,12,17,22-24,28H,6-11,13-16,18-19H2,1-2H3;1H/t22-,23-,24+,28+,29-,30-;/m0./s1
InChIKeyVOROLMCSLFVXIW-ZDDVWKKJSA-N
MW526.12 g/mol
LogP4.52
Rot. Bonds4

About (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride (PubChem CID 54585599) has the molecular formula C30H40ClN3O3 and a molecular weight of 526.12 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride
PubChem CID54585599
Molecular FormulaC30H40ClN3O3
Molecular Weight526.12 g/mol
Exact Mass525.28
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1.Cl
InChIInChI=1S/C30H39N3O3.ClH/c1-29-11-10-21(34)17-20(29)6-7-22-23-8-9-24(30(23,2)18-25(35)28(22)29)26(36)19-32-13-15-33(16-14-32)27-5-3-4-12-31-27;/h3-5,12,17,22-24,28H,6-11,13-16,18-19H2,1-2H3;1H/t22-,23-,24+,28+,29-,30-;/m0./s1
InChIKeyVOROLMCSLFVXIW-ZDDVWKKJSA-N
XLogP4.52
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.12
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride (CID 54585599) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride is C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1.Cl.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride?
The InChIKey is VOROLMCSLFVXIW-ZDDVWKKJSA-N. The full InChI is InChI=1S/C30H39N3O3.ClH/c1-29-11-10-21(34)17-20(29)6-7-22-23-8-9-24(30(23,2)18-25(35)28(22)29)26(36)19-32-13-15-33(16-14-32)27-5-3-4-12-31-27;/h3-5,12,17,22-24,28H,6-11,13-16,18-19H2,1-2H3;1H/t22-,23-,24+,28+,29-,30-;/m0./s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride has a molecular weight of 526.12 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;hydrochloride is sourced from PubChem (CID 54585599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).