[(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate

C49H68N4O13 — CID 118087843

IUPAC[(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate
SMILESCC(C)CCC[C@](C)(O)C1CCC2C3C[C@H](OC(=O)CCC(=O)Nc4ccc(O)c(C(N)=O)c4O)[C@H]4C[C@@H](OC(=O)CCC(=O)Nc5ccc(O)c(C(N)=O)c5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C49H68N4O13/c1-25(2)7-6-20-49(5,64)36-13-8-28-27-24-35(66-40(59)17-15-38(57)53-32-10-12-34(55)42(44(32)61)46(51)63)30-23-26(18-21-47(30,3)29(27)19-22-48(28,36)4)65-39(58)16-14-37(56)52-31-9-11-33(54)41(43(31)60)45(50)62/h9-12,25-30,35-36,54-55,60-61,64H,6-8,13-24H2,1-5H3,(H2,50,62)(H2,51,63)(H,52,56)(H,53,57)/t26-,27?,28?,29?,30+,35-,36?,47+,48-,49-/m0/s1
InChIKeyHFENJMFFUARKFV-AFVJXVQSSA-N
MW921.10 g/mol
LogP6.51
Rot. Bonds17

About [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate

[(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate (PubChem CID 118087843) has the molecular formula C49H68N4O13 and a molecular weight of 921.10 g/mol. Its IUPAC name is [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate
PubChem CID118087843
Molecular FormulaC49H68N4O13
Molecular Weight921.10 g/mol
Exact Mass920.48
IUPAC Name[(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate
SMILESCC(C)CCC[C@](C)(O)C1CCC2C3C[C@H](OC(=O)CCC(=O)Nc4ccc(O)c(C(N)=O)c4O)[C@H]4C[C@@H](OC(=O)CCC(=O)Nc5ccc(O)c(C(N)=O)c5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C49H68N4O13/c1-25(2)7-6-20-49(5,64)36-13-8-28-27-24-35(66-40(59)17-15-38(57)53-32-10-12-34(55)42(44(32)61)46(51)63)30-23-26(18-21-47(30,3)29(27)19-22-48(28,36)4)65-39(58)16-14-37(56)52-31-9-11-33(54)41(43(31)60)45(50)62/h9-12,25-30,35-36,54-55,60-61,64H,6-8,13-24H2,1-5H3,(H2,50,62)(H2,51,63)(H,52,56)(H,53,57)/t26-,27?,28?,29?,30+,35-,36?,47+,48-,49-/m0/s1
InChIKeyHFENJMFFUARKFV-AFVJXVQSSA-N
XLogP6.51
TPSA298.13 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.10
LogP ≤ 56.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 86294142
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate
CID 86293801
[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate
CID 140930200
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 86294168
[4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid
CID 144955623
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate
CID 118084940
(3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 143814584
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] butanedioate
CID 126493327
[(3S,8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101410413
[(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate
CID 169146286
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate?
The IUPAC name of [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate (CID 118087843) is [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate.
What is the SMILES notation for [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate?
The canonical SMILES for [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate is CC(C)CCC[C@](C)(O)C1CCC2C3C[C@H](OC(=O)CCC(=O)Nc4ccc(O)c(C(N)=O)c4O)[C@H]4C[C@@H](OC(=O)CCC(=O)Nc5ccc(O)c(C(N)=O)c5O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate?
The InChIKey is HFENJMFFUARKFV-AFVJXVQSSA-N. The full InChI is InChI=1S/C49H68N4O13/c1-25(2)7-6-20-49(5,64)36-13-8-28-27-24-35(66-40(59)17-15-38(57)53-32-10-12-34(55)42(44(32)61)46(51)63)30-23-26(18-21-47(30,3)29(27)19-22-48(28,36)4)65-39(58)16-14-37(56)52-31-9-11-33(54)41(43(31)60)45(50)62/h9-12,25-30,35-36,54-55,60-61,64H,6-8,13-24H2,1-5H3,(H2,50,62)(H2,51,63)(H,52,56)(H,53,57)/t26-,27?,28?,29?,30+,35-,36?,47+,48-,49-/m0/s1.
What are the key properties of [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate?
[(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate has a molecular weight of 921.10 g/mol, XLogP of 6.51, 17 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,10R,13S)-6-[4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-carbamoyl-2,4-dihydroxyanilino)-4-oxobutanoate is sourced from PubChem (CID 118087843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).