methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate

C29H47N3O4 — CID 170306487

IUPACmethyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C29H47N3O4/c1-19(18-30-26(34)31-13-15-32(16-14-31)27(35)36-4)23-7-8-24-22-6-5-20-17-21(33)9-11-28(20,2)25(22)10-12-29(23,24)3/h5,19,21-25,33H,6-18H2,1-4H3,(H,30,34)/t19?,21-,22-,23+,24-,25-,28-,29+/m0/s1
InChIKeyPCWWWYUYYWJLQQ-FVDFRZTKSA-N
MW501.71 g/mol
LogP4.66
Rot. Bonds3

About methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate

methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate (PubChem CID 170306487) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate
PubChem CID170306487
Molecular FormulaC29H47N3O4
Molecular Weight501.71 g/mol
Exact Mass501.36
IUPAC Namemethyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C29H47N3O4/c1-19(18-30-26(34)31-13-15-32(16-14-31)27(35)36-4)23-7-8-24-22-6-5-20-17-21(33)9-11-28(20,2)25(22)10-12-29(23,24)3/h5,19,21-25,33H,6-18H2,1-4H3,(H,30,34)/t19?,21-,22-,23+,24-,25-,28-,29+/m0/s1
InChIKeyPCWWWYUYYWJLQQ-FVDFRZTKSA-N
XLogP4.66
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
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
methyl (4R)-4-[(3S,8S,9S,10R,13R,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]pentanoate
CID 144728985
methyl 4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxopentanoate
CID 86157430
methyl (6R)-6-[(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]heptanoate
CID 69410887
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
methyl (2S,6R)-6-[(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]-2-methylheptanoate
CID 53244053
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
17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 572512
(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,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]pentanoic acid
CID 170356779
(4R)-4-[(3S,8S,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]pentanoic acid
CID 170370516

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate (CID 170306487) is methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)NCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is PCWWWYUYYWJLQQ-FVDFRZTKSA-N. The full InChI is InChI=1S/C29H47N3O4/c1-19(18-30-26(34)31-13-15-32(16-14-31)27(35)36-4)23-7-8-24-22-6-5-20-17-21(33)9-11-28(20,2)25(22)10-12-29(23,24)3/h5,19,21-25,33H,6-18H2,1-4H3,(H,30,34)/t19?,21-,22-,23+,24-,25-,28-,29+/m0/s1.
What are the key properties of methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate?
methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 501.71 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3S,8S,9S,10R,13S,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]propylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170306487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).