[(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate

C27H46N2O4 — CID 67614508

IUPAC[(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
SMILESC[C@H](O)[C@H]1CC[C@]2(N)[C@@H]3CCC4C[C@@H](OC(=O)N5CCC(O)CC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46N2O4/c1-17(30)21-8-13-27(28)23-5-4-18-16-20(33-24(32)29-14-9-19(31)10-15-29)6-11-25(18,2)22(23)7-12-26(21,27)3/h17-23,30-31H,4-16,28H2,1-3H3/t17-,18?,20-,21+,22-,23+,25-,26+,27-/m0/s1
InChIKeyJOIDOBWJFGNYMD-LRIGIQCESA-N
MW462.68 g/mol
LogP4.07
Rot. Bonds2

About [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate

[(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate (PubChem CID 67614508) has the molecular formula C27H46N2O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
PubChem CID67614508
Molecular FormulaC27H46N2O4
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC Name[(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
SMILESC[C@H](O)[C@H]1CC[C@]2(N)[C@@H]3CCC4C[C@@H](OC(=O)N5CCC(O)CC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46N2O4/c1-17(30)21-8-13-27(28)23-5-4-18-16-20(33-24(32)29-14-9-19(31)10-15-29)6-11-25(18,2)22(23)7-12-26(21,27)3/h17-23,30-31H,4-16,28H2,1-3H3/t17-,18?,20-,21+,22-,23+,25-,26+,27-/m0/s1
InChIKeyJOIDOBWJFGNYMD-LRIGIQCESA-N
XLogP4.07
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

[(3S,10S,13R,14S,17S)-14-amino-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 163685265
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-3-(4-methylpiperazine-1-carbonyl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67615073
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate
CID 67614476
(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
CID 67873180
(2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 54266729
[(3S,5R,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-acetyloxypiperidine-1-carboxylate;dihydrochloride
CID 70063330
(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70520932
[(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride
CID 67615273
(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70064149
(3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 174372896
(3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol
CID 54474994
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-(1-hydroxybutan-2-ylcarbamoyloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 21310115

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate (CID 67614508) is [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate is C[C@H](O)[C@H]1CC[C@]2(N)[C@@H]3CCC4C[C@@H](OC(=O)N5CCC(O)CC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate?
The InChIKey is JOIDOBWJFGNYMD-LRIGIQCESA-N. The full InChI is InChI=1S/C27H46N2O4/c1-17(30)21-8-13-27(28)23-5-4-18-16-20(33-24(32)29-14-9-19(31)10-15-29)6-11-25(18,2)22(23)7-12-26(21,27)3/h17-23,30-31H,4-16,28H2,1-3H3/t17-,18?,20-,21+,22-,23+,25-,26+,27-/m0/s1.
What are the key properties of [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate?
[(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate has a molecular weight of 462.68 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67614508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).