(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride

C23H40ClN3O2 — CID 87725963

IUPAC(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
SMILESC[C@]12CCC(NCCCCN)CC1/C(=N\O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C23H39N3O2.ClH/c1-22-9-7-15(25-12-4-3-11-24)13-19(22)20(26-28)14-16-17-5-6-21(27)23(17,2)10-8-18(16)22;/h15-19,25,28H,3-14,24H2,1-2H3;1H/b26-20-;/t15?,16-,17-,18+,19?,22+,23-;/m0./s1
InChIKeyRCDXWYBKUFVJLH-ODPSIJKLSA-N
MW426.05 g/mol
LogP4.16
Rot. Bonds5

About (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride

(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride (PubChem CID 87725963) has the molecular formula C23H40ClN3O2 and a molecular weight of 426.05 g/mol. Its IUPAC name is (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride.

Molecular Properties

Compound Name(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
PubChem CID87725963
Molecular FormulaC23H40ClN3O2
Molecular Weight426.05 g/mol
Exact Mass425.28
IUPAC Name(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
SMILESC[C@]12CCC(NCCCCN)CC1/C(=N\O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C23H39N3O2.ClH/c1-22-9-7-15(25-12-4-3-11-24)13-19(22)20(26-28)14-16-17-5-6-21(27)23(17,2)10-8-18(16)22;/h15-19,25,28H,3-14,24H2,1-2H3;1H/b26-20-;/t15?,16-,17-,18+,19?,22+,23-;/m0./s1
InChIKeyRCDXWYBKUFVJLH-ODPSIJKLSA-N
XLogP4.16
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.05
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The IUPAC name of (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride (CID 87725963) is (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride.
What is the SMILES notation for (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The canonical SMILES for (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride is C[C@]12CCC(NCCCCN)CC1/C(=N\O)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl.
What is the InChIKey of (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The InChIKey is RCDXWYBKUFVJLH-ODPSIJKLSA-N. The full InChI is InChI=1S/C23H39N3O2.ClH/c1-22-9-7-15(25-12-4-3-11-24)13-19(22)20(26-28)14-16-17-5-6-21(27)23(17,2)10-8-18(16)22;/h15-19,25,28H,3-14,24H2,1-2H3;1H/b26-20-;/t15?,16-,17-,18+,19?,22+,23-;/m0./s1.
What are the key properties of (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride?
(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride has a molecular weight of 426.05 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride is sourced from PubChem (CID 87725963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).