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

C31H51NO4 — CID 169312132

IUPAC(4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one
SMILESCCC1(O)CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)CC1
InChIInChI=1S/C31H51NO4/c1-5-31(36)14-16-32(17-15-31)27(35)11-6-20(2)24-9-10-25-23-8-7-21-18-22(33)12-13-29(21,3)28(23)26(34)19-30(24,25)4/h7,20,22-26,28,33-34,36H,5-6,8-19H2,1-4H3/t20-,22+,23+,24-,25+,26+,28-,29+,30-/m1/s1
InChIKeyNTADGJLCICPJEW-ZTYLRCHISA-N
MW501.75 g/mol
LogP5.08
Rot. Bonds5

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

(4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one (PubChem CID 169312132) has the molecular formula C31H51NO4 and a molecular weight of 501.75 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one
PubChem CID169312132
Molecular FormulaC31H51NO4
Molecular Weight501.75 g/mol
Exact Mass501.38
IUPAC Name(4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one
SMILESCCC1(O)CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)CC1
InChIInChI=1S/C31H51NO4/c1-5-31(36)14-16-32(17-15-31)27(35)11-6-20(2)24-9-10-25-23-8-7-21-18-22(33)12-13-29(21,3)28(23)26(34)19-30(24,25)4/h7,20,22-26,28,33-34,36H,5-6,8-19H2,1-4H3/t20-,22+,23+,24-,25+,26+,28-,29+,30-/m1/s1
InChIKeyNTADGJLCICPJEW-ZTYLRCHISA-N
XLogP5.08
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one (CID 169312132) is (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one is CCC1(O)CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)CC1.
What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one?
The InChIKey is NTADGJLCICPJEW-ZTYLRCHISA-N. The full InChI is InChI=1S/C31H51NO4/c1-5-31(36)14-16-32(17-15-31)27(35)11-6-20(2)24-9-10-25-23-8-7-21-18-22(33)12-13-29(21,3)28(23)26(34)19-30(24,25)4/h7,20,22-26,28,33-34,36H,5-6,8-19H2,1-4H3/t20-,22+,23+,24-,25+,26+,28-,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one?
(4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one has a molecular weight of 501.75 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,11S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 169312132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).