cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate

C33H54N2O4 — CID 169311887

IUPACcyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H](CCC(=O)N1CCN(C(=O)OC2CC2)[C@@H](C)C1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54N2O4/c1-21(5-12-30(37)34-17-18-35(22(2)20-34)31(38)39-25-7-8-25)27-10-11-28-26-9-6-23-19-24(36)13-15-32(23,3)29(26)14-16-33(27,28)4/h21-29,36H,5-20H2,1-4H3/t21-,22+,23+,24+,26+,27-,28+,29+,32+,33-/m1/s1
InChIKeyHWDUCSWXIZMKIW-PIOYQQLDSA-N
MW542.81 g/mol
LogP6.25
Rot. Bonds5

About cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate

cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 169311887) has the molecular formula C33H54N2O4 and a molecular weight of 542.81 g/mol. Its IUPAC name is cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate
PubChem CID169311887
Molecular FormulaC33H54N2O4
Molecular Weight542.81 g/mol
Exact Mass542.41
IUPAC Namecyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H](CCC(=O)N1CCN(C(=O)OC2CC2)[C@@H](C)C1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54N2O4/c1-21(5-12-30(37)34-17-18-35(22(2)20-34)31(38)39-25-7-8-25)27-10-11-28-26-9-6-23-19-24(36)13-15-32(23,3)29(26)14-16-33(27,28)4/h21-29,36H,5-20H2,1-4H3/t21-,22+,23+,24+,26+,27-,28+,29+,32+,33-/m1/s1
InChIKeyHWDUCSWXIZMKIW-PIOYQQLDSA-N
XLogP6.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-[4-(cyclopropanecarbonyl)-2-methylpiperazin-1-yl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 170305941
(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 169312137
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53393619
(4R)-4-[(3S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155152908
4-[(3R,5R,9S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 6604247
4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 170306355
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58463084
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640718
6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-one
CID 13316775
azanium (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 102254573

Frequently Asked Questions

What is the IUPAC name of cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate (CID 169311887) is cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate is C[C@H](CCC(=O)N1CCN(C(=O)OC2CC2)[C@@H](C)C1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HWDUCSWXIZMKIW-PIOYQQLDSA-N. The full InChI is InChI=1S/C33H54N2O4/c1-21(5-12-30(37)34-17-18-35(22(2)20-34)31(38)39-25-7-8-25)27-10-11-28-26-9-6-23-19-24(36)13-15-32(23,3)29(26)14-16-33(27,28)4/h21-29,36H,5-20H2,1-4H3/t21-,22+,23+,24+,26+,27-,28+,29+,32+,33-/m1/s1.
What are the key properties of cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate?
cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 542.81 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169311887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).