methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate

C32H52N2O4 — CID 170306320

IUPACmethyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)CCC(=O)N5CCN(C(=O)OC)CC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H52N2O4/c1-6-32(37)16-15-30(3)23(21-32)8-9-24-26-11-10-25(31(26,4)14-13-27(24)30)22(2)7-12-28(35)33-17-19-34(20-18-33)29(36)38-5/h8,22,24-27,37H,6-7,9-21H2,1-5H3/t22?,24-,25+,26-,27-,30-,31+,32-/m0/s1
InChIKeyJMIDLZLQUVTWFQ-LVRGORMHSA-N
MW528.78 g/mol
LogP6.03
Rot. Bonds5

About methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate

methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate (PubChem CID 170306320) has the molecular formula C32H52N2O4 and a molecular weight of 528.78 g/mol. Its IUPAC name is methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate
PubChem CID170306320
Molecular FormulaC32H52N2O4
Molecular Weight528.78 g/mol
Exact Mass528.39
IUPAC Namemethyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)CCC(=O)N5CCN(C(=O)OC)CC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H52N2O4/c1-6-32(37)16-15-30(3)23(21-32)8-9-24-26-11-10-25(31(26,4)14-13-27(24)30)22(2)7-12-28(35)33-17-19-34(20-18-33)29(36)38-5/h8,22,24-27,37H,6-7,9-21H2,1-5H3/t22?,24-,25+,26-,27-,30-,31+,32-/m0/s1
InChIKeyJMIDLZLQUVTWFQ-LVRGORMHSA-N
XLogP6.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 170100403
(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 145230776
(4R)-4-[(3S,8S,9S,13R,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 142332654
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 134451928
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
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-pyridin-2-ylpentan-1-one
CID 162495506
ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal
CID 145230552
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
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane
CID 158761084
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-6-(4-hydroxybutoxy)hexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146233879
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate (CID 170306320) is methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)CCC(=O)N5CCN(C(=O)OC)CC5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate?
The InChIKey is JMIDLZLQUVTWFQ-LVRGORMHSA-N. The full InChI is InChI=1S/C32H52N2O4/c1-6-32(37)16-15-30(3)23(21-32)8-9-24-26-11-10-25(31(26,4)14-13-27(24)30)22(2)7-12-28(35)33-17-19-34(20-18-33)29(36)38-5/h8,22,24-27,37H,6-7,9-21H2,1-5H3/t22?,24-,25+,26-,27-,30-,31+,32-/m0/s1.
What are the key properties of methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate?
methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate has a molecular weight of 528.78 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170306320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).