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

C34H65N3O — CID 169258855

IUPAC(3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESCCCC(C)C1CCC2C3CC[C@@H]4C[C@@H](NCCCCNCCCCNCC)CC[C@]4(C)C3C[C@H](O)[C@]12C
InChIInChI=1S/C34H65N3O/c1-6-12-25(3)29-15-16-30-28-14-13-26-23-27(37-22-11-10-21-36-20-9-8-19-35-7-2)17-18-33(26,4)31(28)24-32(38)34(29,30)5/h25-32,35-38H,6-24H2,1-5H3/t25?,26-,27+,28?,29?,30?,31?,32+,33+,34-/m1/s1
InChIKeyCYSCHEYNNMFPGK-KRDRKEABSA-N
MW531.91 g/mol
LogP6.77
Rot. Bonds15

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

(3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol (PubChem CID 169258855) has the molecular formula C34H65N3O and a molecular weight of 531.91 g/mol. Its IUPAC name is (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol.

Molecular Properties

Compound Name(3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
PubChem CID169258855
Molecular FormulaC34H65N3O
Molecular Weight531.91 g/mol
Exact Mass531.51
IUPAC Name(3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESCCCC(C)C1CCC2C3CC[C@@H]4C[C@@H](NCCCCNCCCCNCC)CC[C@]4(C)C3C[C@H](O)[C@]12C
InChIInChI=1S/C34H65N3O/c1-6-12-25(3)29-15-16-30-28-14-13-26-23-27(37-22-11-10-21-36-20-9-8-19-35-7-2)17-18-33(26,4)31(28)24-32(38)34(29,30)5/h25-32,35-38H,6-24H2,1-5H3/t25?,26-,27+,28?,29?,30?,31?,32+,33+,34-/m1/s1
InChIKeyCYSCHEYNNMFPGK-KRDRKEABSA-N
XLogP6.77
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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 139423972
methyl (4R)-4-[(3S,10S,12S,13R)-3-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-12-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 139423926
[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate
CID 59964645
propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[2-[bis(2-aminoethyl)amino]ethylamino]-12-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 139423893
(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(icosylamino)-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 70005249
(2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 56669917
(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 56666505
3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
CID 87726784
8-[(10S,13R,17R)-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]nonanoic acid
CID 54248320
(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[(2-aminoacetyl)amino]-12-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 89494710
(4R)-4-[(3S,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
CID 163675704
(4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
CID 134356144

Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The IUPAC name of (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol (CID 169258855) is (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol.
What is the SMILES notation for (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The canonical SMILES for (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol is CCCC(C)C1CCC2C3CC[C@@H]4C[C@@H](NCCCCNCCCCNCC)CC[C@]4(C)C3C[C@H](O)[C@]12C.
What is the InChIKey of (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The InChIKey is CYSCHEYNNMFPGK-KRDRKEABSA-N. The full InChI is InChI=1S/C34H65N3O/c1-6-12-25(3)29-15-16-30-28-14-13-26-23-27(37-22-11-10-21-36-20-9-8-19-35-7-2)17-18-33(26,4)31(28)24-32(38)34(29,30)5/h25-32,35-38H,6-24H2,1-5H3/t25?,26-,27+,28?,29?,30?,31?,32+,33+,34-/m1/s1.
What are the key properties of (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?
(3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol has a molecular weight of 531.91 g/mol, XLogP of 6.77, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 169258855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).