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

C30H43Cl2N3O4 — CID 45259309

IUPAC(10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride
SMILESC[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C30H41N3O4.2ClH/c1-28-10-8-21(34)17-20(28)6-7-22-23-9-11-30(37,29(23,2)18-24(35)27(22)28)25(36)19-32-13-15-33(16-14-32)26-5-3-4-12-31-26;;/h3-5,12,17,22-24,27,35,37H,6-11,13-16,18-19H2,1-2H3;2*1H/t22?,23?,24?,27?,28-,29-,30-;;/m0../s1
InChIKeyVPQOKTQEOAFYOC-PDAHDANISA-N
MW580.60 g/mol
LogP3.85
Rot. Bonds4

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

(10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride (PubChem CID 45259309) has the molecular formula C30H43Cl2N3O4 and a molecular weight of 580.60 g/mol. Its IUPAC name is (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride.

Molecular Properties

Compound Name(10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride
PubChem CID45259309
Molecular FormulaC30H43Cl2N3O4
Molecular Weight580.60 g/mol
Exact Mass579.26
IUPAC Name(10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride
SMILESC[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C30H41N3O4.2ClH/c1-28-10-8-21(34)17-20(28)6-7-22-23-9-11-30(37,29(23,2)18-24(35)27(22)28)25(36)19-32-13-15-33(16-14-32)26-5-3-4-12-31-26;;/h3-5,12,17,22-24,27,35,37H,6-11,13-16,18-19H2,1-2H3;2*1H/t22?,23?,24?,27?,28-,29-,30-;;/m0../s1
InChIKeyVPQOKTQEOAFYOC-PDAHDANISA-N
XLogP3.85
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride?
The IUPAC name of (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride (CID 45259309) is (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride.
What is the SMILES notation for (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride?
The canonical SMILES for (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride is C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1.Cl.Cl.
What is the InChIKey of (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride?
The InChIKey is VPQOKTQEOAFYOC-PDAHDANISA-N. The full InChI is InChI=1S/C30H41N3O4.2ClH/c1-28-10-8-21(34)17-20(28)6-7-22-23-9-11-30(37,29(23,2)18-24(35)27(22)28)25(36)19-32-13-15-33(16-14-32)26-5-3-4-12-31-26;;/h3-5,12,17,22-24,27,35,37H,6-11,13-16,18-19H2,1-2H3;2*1H/t22?,23?,24?,27?,28-,29-,30-;;/m0../s1.
What are the key properties of (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride?
(10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride has a molecular weight of 580.60 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;dihydrochloride is sourced from PubChem (CID 45259309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).