1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C32H53NO3 — CID 170306046

IUPAC1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESCCC1(OC)CCCN(C(=O)CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C32H53NO3/c1-6-32(36-5)16-7-19-33(21-32)29(35)13-8-22(2)26-11-12-27-25-10-9-23-20-24(34)14-17-30(23,3)28(25)15-18-31(26,27)4/h9,22,24-28,34H,6-8,10-21H2,1-5H3/t22?,24-,25-,26+,27-,28-,30-,31+,32?/m0/s1
InChIKeyOTXXDGJTOZPQFQ-NZPVWIMCSA-N
MW499.78 g/mol
LogP6.76
Rot. Bonds6

About 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 170306046) has the molecular formula C32H53NO3 and a molecular weight of 499.78 g/mol. Its IUPAC name is 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
PubChem CID170306046
Molecular FormulaC32H53NO3
Molecular Weight499.78 g/mol
Exact Mass499.40
IUPAC Name1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESCCC1(OC)CCCN(C(=O)CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C32H53NO3/c1-6-32(36-5)16-7-19-33(21-32)29(35)13-8-22(2)26-11-12-27-25-10-9-23-20-24(34)14-17-30(23,3)28(25)15-18-31(26,27)4/h9,22,24-28,34H,6-8,10-21H2,1-5H3/t22?,24-,25-,26+,27-,28-,30-,31+,32?/m0/s1
InChIKeyOTXXDGJTOZPQFQ-NZPVWIMCSA-N
XLogP6.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-piperidin-1-ylpentan-1-one
CID 139376738
4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3R)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 170306427
methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 170306038
1-(4-acetylpiperazin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 170306121
O-methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carbothioate
CID 170306590
4-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxamide
CID 169311886
(4R)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 169311863
N,N-diethyl-4-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxamide
CID 169312045
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 169312242
4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 170306256
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)pentan-1-one
CID 169311865
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-phenylpyrrolidin-1-yl]pentan-1-one
CID 169312301

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The IUPAC name of 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 170306046) is 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.
What is the SMILES notation for 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The canonical SMILES for 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is CCC1(OC)CCCN(C(=O)CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The InChIKey is OTXXDGJTOZPQFQ-NZPVWIMCSA-N. The full InChI is InChI=1S/C32H53NO3/c1-6-32(36-5)16-7-19-33(21-32)29(35)13-8-22(2)26-11-12-27-25-10-9-23-20-24(34)14-17-30(23,3)28(25)15-18-31(26,27)4/h9,22,24-28,34H,6-8,10-21H2,1-5H3/t22?,24-,25-,26+,27-,28-,30-,31+,32?/m0/s1.
What are the key properties of 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 499.78 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-methoxypiperidin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 170306046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).