[(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

About [(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

[(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 (PubChem CID 86294142) has the molecular formula C45H71N3O11 and a molecular weight of 830.07 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name	[(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
PubChem CID	86294142
Molecular Formula	C45H71N3O11
Molecular Weight	830.07 g/mol
Exact Mass	829.51
IUPAC Name	[(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
SMILES	CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(OC(=O)CCC(=O)NCCOCCOCC(=O)Nc4ccc(OC)c(C(N)=O)c4O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI	InChI=1S/C45H71N3O11/c1-6-7-8-9-18-45(4,55)36-13-10-30-29-26-35(32-25-28(49)16-19-43(32,2)31(29)17-20-44(30,36)3)59-39(52)15-14-37(50)47-21-22-57-23-24-58-27-38(51)48-33-11-12-34(56-5)40(41(33)53)42(46)54/h11-12,28-32,35-36,49,53,55H,6-10,13-27H2,1-5H3,(H2,46,54)(H,47,50)(H,48,51)/t28-,29-,30-,31-,32+,35?,36-,43+,44-,45-/m0/s1
InChIKey	XTMLPZNCOKFONO-OUQLHBINSA-N
XLogP	5.63
TPSA	215.97 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	21
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	830.07
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(OC(=O)CCC(=O)NCCOCCOCC(=O)Nc4ccc(OC)c(C(N)=O)c4O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of [(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?

The InChIKey is XTMLPZNCOKFONO-OUQLHBINSA-N. The full InChI is InChI=1S/C45H71N3O11/c1-6-7-8-9-18-45(4,55)36-13-10-30-29-26-35(32-25-28(49)16-19-43(32,2)31(29)17-20-44(30,36)3)59-39(52)15-14-37(50)47-21-22-57-23-24-58-27-38(51)48-33-11-12-34(56-5)40(41(33)53)42(46)54/h11-12,28-32,35-36,49,53,55H,6-10,13-27H2,1-5H3,(H2,46,54)(H,47,50)(H,48,51)/t28-,29-,30-,31-,32+,35?,36-,43+,44-,45-/m0/s1.

What are the key properties of [(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?

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 86294142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).