ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

C29H49NO6 — CID 167618989

IUPACethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILESCCOC(=O)CN(C)C(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](O)C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H49NO6/c1-6-36-24(33)16-30(5)23(32)10-7-17(2)19-8-9-20-25-21(12-14-28(19,20)3)29(4)13-11-18(31)15-22(29)26(34)27(25)35/h17-22,25-27,31,34-35H,6-16H2,1-5H3/t17-,18-,19-,20?,21?,22?,25?,26-,27?,28-,29-/m1/s1
InChIKeyLOHJGWFJFGZYAO-HVTKVRPQSA-N
MW507.71 g/mol
LogP3.39
Rot. Bonds7

About ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate (PubChem CID 167618989) has the molecular formula C29H49NO6 and a molecular weight of 507.71 g/mol. Its IUPAC name is ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
PubChem CID167618989
Molecular FormulaC29H49NO6
Molecular Weight507.71 g/mol
Exact Mass507.36
IUPAC Nameethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILESCCOC(=O)CN(C)C(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](O)C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H49NO6/c1-6-36-24(33)16-30(5)23(32)10-7-17(2)19-8-9-20-25-21(12-14-28(19,20)3)29(4)13-11-18(31)15-22(29)26(34)27(25)35/h17-22,25-27,31,34-35H,6-16H2,1-5H3/t17-,18-,19-,20?,21?,22?,25?,26-,27?,28-,29-/m1/s1
InChIKeyLOHJGWFJFGZYAO-HVTKVRPQSA-N
XLogP3.39
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.71
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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 14445280
4-[(3R,7S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 143549537
ethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]pentanoate
CID 158117572
ethyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoate
CID 11396723
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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 20849047
(2S,3S)-3-methyl-2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoic acid
CID 171116559
(6R)-3-hydroxy-2-methyl-6-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 102505609
methyl (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-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]pentanoate
CID 142450697
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoate
CID 11102134
2-[[2-[[(4R)-4-[(3R,5S,10S,13R,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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid
CID 25203891
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11729485
(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 118701766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate (CID 167618989) is ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate is CCOC(=O)CN(C)C(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](O)C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate?
The InChIKey is LOHJGWFJFGZYAO-HVTKVRPQSA-N. The full InChI is InChI=1S/C29H49NO6/c1-6-36-24(33)16-30(5)23(32)10-7-17(2)19-8-9-20-25-21(12-14-28(19,20)3)29(4)13-11-18(31)15-22(29)26(34)27(25)35/h17-22,25-27,31,34-35H,6-16H2,1-5H3/t17-,18-,19-,20?,21?,22?,25?,26-,27?,28-,29-/m1/s1.
What are the key properties of ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate?
ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate has a molecular weight of 507.71 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate is sourced from PubChem (CID 167618989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).