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

C30H44N2O3 — CID 44576391

IUPAC[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@]12C[C@H](N3CCN(C(=O)c4ccccc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C30H44N2O3/c1-29-13-12-24-22(23(29)10-11-27(29)34)9-8-21-18-26(33)25(19-30(21,24)2)31-14-16-32(17-15-31)28(35)20-6-4-3-5-7-20/h3-7,21-27,33-34H,8-19H2,1-2H3/t21-,22-,23-,24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyIORYAHHDJLLPOB-DLFRJSDOSA-N
MW480.69 g/mol
LogP4.19
Rot. Bonds2

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

[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 44576391) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone
PubChem CID44576391
Molecular FormulaC30H44N2O3
Molecular Weight480.69 g/mol
Exact Mass480.34
IUPAC Name[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@]12C[C@H](N3CCN(C(=O)c4ccccc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C30H44N2O3/c1-29-13-12-24-22(23(29)10-11-27(29)34)9-8-21-18-26(33)25(19-30(21,24)2)31-14-16-32(17-15-31)28(35)20-6-4-3-5-7-20/h3-7,21-27,33-34H,8-19H2,1-2H3/t21-,22-,23-,24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyIORYAHHDJLLPOB-DLFRJSDOSA-N
XLogP4.19
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidin-2-yl]methanone
CID 89969794
[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 89969827
antiproliferative E-37P
CID 71481207
[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidin-2-yl]methanone
CID 89969899
Pachysandrine A
CID 201813
24-N-Benzylpiperazine-3alpha,7beta-dihydroxy-5beta-cholanamide
CID 50993207
(3alpha,5beta,12alpha)-24-(4-Benzylpiperazin-1-yl)-3,12-dihydroxycholan-24-one
CID 50993439
(4R)-1-(4-benzylpiperazin-1-yl)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 50993441
2-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71449496
2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71453118
[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 118717545
[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 118717546

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone (CID 44576391) is [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone is C[C@]12C[C@H](N3CCN(C(=O)c4ccccc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is IORYAHHDJLLPOB-DLFRJSDOSA-N. The full InChI is InChI=1S/C30H44N2O3/c1-29-13-12-24-22(23(29)10-11-27(29)34)9-8-21-18-26(33)25(19-30(21,24)2)31-14-16-32(17-15-31)28(35)20-6-4-3-5-7-20/h3-7,21-27,33-34H,8-19H2,1-2H3/t21-,22-,23-,24-,25-,26-,27-,29-,30-/m0/s1.
What are the key properties of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone?
[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 480.69 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 44576391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).