(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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one

C30H49NO3 — CID 169312451

IUPAC(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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCC[C@@](C)(O)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H49NO3/c1-20(6-11-27(33)31-17-5-14-28(2,34)19-31)24-9-10-25-23-8-7-21-18-22(32)12-15-29(21,3)26(23)13-16-30(24,25)4/h7,20,22-26,32,34H,5-6,8-19H2,1-4H3/t20-,22+,23+,24-,25+,26+,28-,29+,30-/m1/s1
InChIKeyYWYVTTVSSQKHBG-ZTYLRCHISA-N
MW471.73 g/mol
LogP5.72
Rot. Bonds4

About (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one

(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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one (PubChem CID 169312451) has the molecular formula C30H49NO3 and a molecular weight of 471.73 g/mol. Its IUPAC name is (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one
PubChem CID169312451
Molecular FormulaC30H49NO3
Molecular Weight471.73 g/mol
Exact Mass471.37
IUPAC Name(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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCC[C@@](C)(O)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H49NO3/c1-20(6-11-27(33)31-17-5-14-28(2,34)19-31)24-9-10-25-23-8-7-21-18-22(32)12-15-29(21,3)26(23)13-16-30(24,25)4/h7,20,22-26,32,34H,5-6,8-19H2,1-4H3/t20-,22+,23+,24-,25+,26+,28-,29+,30-/m1/s1
InChIKeyYWYVTTVSSQKHBG-ZTYLRCHISA-N
XLogP5.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one with MolForge

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Related Compounds

(4R)-4-((1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-7-en-14-yl)-N,N-dimethylpentanamide
CID 24768125
Cholenic acid monomethylamide
CID 10715273
(4R)-N,N-diethyl-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]pentanamide
CID 71771041
(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
(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-pyrrolidin-1-ylpentan-1-one
CID 139376740
(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-methoxypiperidin-1-yl)pentan-1-one
CID 145982460
US20230340011, Example 153.
CID 155548820
1-(3,17-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-dimethylamino-propan-1-one
CID 413482
N-[3-(4-aminobutylamino)propyl]-2-[(3S,10R,13S,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]propanamide
CID 44274237
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate
CID 71769301
(3R)-3-[(2R)-2-[(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]propyl]-1-methylpiperidin-2-one
CID 132602210
(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]-N-methyl-N-propan-2-ylpentanamide
CID 155520488

Frequently Asked Questions

What is the IUPAC name of (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one?
The IUPAC name of (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one (CID 169312451) is (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one.
What is the SMILES notation for (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one?
The canonical SMILES for (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCC[C@@](C)(O)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one?
The InChIKey is YWYVTTVSSQKHBG-ZTYLRCHISA-N. The full InChI is InChI=1S/C30H49NO3/c1-20(6-11-27(33)31-17-5-14-28(2,34)19-31)24-9-10-25-23-8-7-21-18-22(32)12-15-29(21,3)26(23)13-16-30(24,25)4/h7,20,22-26,32,34H,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,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-hydroxy-3-methylpiperidin-1-yl]pentan-1-one?
(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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one has a molecular weight of 471.73 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pentan-1-one is sourced from PubChem (CID 169312451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).