(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one

C33H58N3O3+ — CID 162801296

IUPAC(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(C2CCCC[NH2+]2)CC1)[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O
InChIInChI=1S/C33H57N3O3/c1-22(7-10-30(39)36-18-16-35(17-19-36)29-6-4-5-15-34-29)25-8-9-26-31-27(12-14-33(25,26)3)32(2)13-11-24(37)20-23(32)21-28(31)38/h22-29,31,34,37-38H,4-21H2,1-3H3/p+1/t22-,23-,24-,25+,26-,27-,28+,29?,31+,32+,33-/m1/s1
InChIKeyACNAACCTMIMYIO-CBBMOVOOSA-O
MW544.85 g/mol
LogP3.61
Rot. Bonds5

About (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one

(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one (PubChem CID 162801296) has the molecular formula C33H58N3O3+ and a molecular weight of 544.85 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
PubChem CID162801296
Molecular FormulaC33H58N3O3+
Molecular Weight544.85 g/mol
Exact Mass544.45
IUPAC Name(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(C2CCCC[NH2+]2)CC1)[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O
InChIInChI=1S/C33H57N3O3/c1-22(7-10-30(39)36-18-16-35(17-19-36)29-6-4-5-15-34-29)25-8-9-26-31-27(12-14-33(25,26)3)32(2)13-11-24(37)20-23(32)21-28(31)38/h22-29,31,34,37-38H,4-21H2,1-3H3/p+1/t22-,23-,24-,25+,26-,27-,28+,29?,31+,32+,33-/m1/s1
InChIKeyACNAACCTMIMYIO-CBBMOVOOSA-O
XLogP3.61
TPSA80.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.85
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one with MolForge

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Related Compounds

4-(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)-1-pyrrolidin-1-ylpentan-1-one
CID 75950149
(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
CID 162889985
(4R)-4-[(3R,5S,7S,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]-1-thiomorpholin-4-ylpentan-1-one
CID 52994331
(4R)-4-[(3R,5S,7S,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]-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 52994411
1-(4-benzhydrylpiperazin-1-yl)-4-(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 118985603
(3R)-3-[(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]-1-pyrrolidin-1-ylbutan-1-one
CID 155534680
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-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-pyrrolidin-1-ylpentan-1-one
CID 155339362
(4R)-4-[(3S,10S,13R,14R,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]pentanoic acid
CID 173051077
(5R)-5-[(3R,7R,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]hexan-2-one
CID 59080325
(4S)-4-[(3R,5R,7S,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]pentanoic acid
CID 94828523
4-[(5R,8R,9R,10R,13S,14S,17S)-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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-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]pentanoic acid
CID 138107681

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one?
The IUPAC name of (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one (CID 162801296) is (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one is C[C@H](CCC(=O)N1CCN(C2CCCC[NH2+]2)CC1)[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O.
What is the InChIKey of (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one?
The InChIKey is ACNAACCTMIMYIO-CBBMOVOOSA-O. The full InChI is InChI=1S/C33H57N3O3/c1-22(7-10-30(39)36-18-16-35(17-19-36)29-6-4-5-15-34-29)25-8-9-26-31-27(12-14-33(25,26)3)32(2)13-11-24(37)20-23(32)21-28(31)38/h22-29,31,34,37-38H,4-21H2,1-3H3/p+1/t22-,23-,24-,25+,26-,27-,28+,29?,31+,32+,33-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one?
(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one has a molecular weight of 544.85 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 162801296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).