[(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate

C47H63NO9 — CID 175725197

IUPAC[(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate
SMILESCCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)C(OC(=O)O)C(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)C4=CC[C@@]32C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C47H63NO9/c1-4-48-41(52)15-11-6-5-10-14-34-35(40(51)29-39(34)50)20-18-31(17-16-30-12-8-7-9-13-30)42(57-44(54)55)43(53)47(56)27-24-38-36-21-19-32-28-33(49)22-25-45(32,2)37(36)23-26-46(38,47)3/h5,7-10,12-13,18,20,23,28,31,34-36,38-40,42,50-51,56H,4,6,11,14-17,19,21-22,24-27,29H2,1-3H3,(H,48,52)(H,54,55)/b10-5-,20-18+/t31-,34+,35+,36+,38-,39-,40+,42?,45-,46-,47-/m0/s1
InChIKeyQJPFDSIISZNTED-IZHJLNPESA-N
MW786.02 g/mol
LogP7.22
Rot. Bonds16

About [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate

[(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate (PubChem CID 175725197) has the molecular formula C47H63NO9 and a molecular weight of 786.02 g/mol. Its IUPAC name is [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate
PubChem CID175725197
Molecular FormulaC47H63NO9
Molecular Weight786.02 g/mol
Exact Mass785.45
IUPAC Name[(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate
SMILESCCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)C(OC(=O)O)C(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)C4=CC[C@@]32C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C47H63NO9/c1-4-48-41(52)15-11-6-5-10-14-34-35(40(51)29-39(34)50)20-18-31(17-16-30-12-8-7-9-13-30)42(57-44(54)55)43(53)47(56)27-24-38-36-21-19-32-28-33(49)22-25-45(32,2)37(36)23-26-46(38,47)3/h5,7-10,12-13,18,20,23,28,31,34-36,38-40,42,50-51,56H,4,6,11,14-17,19,21-22,24-27,29H2,1-3H3,(H,48,52)(H,54,55)/b10-5-,20-18+/t31-,34+,35+,36+,38-,39-,40+,42?,45-,46-,47-/m0/s1
InChIKeyQJPFDSIISZNTED-IZHJLNPESA-N
XLogP7.22
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.02
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate 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

(8S,10S,13S,14S,17R)-17-[2-[[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]methoxy]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026778
[2-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate
CID 163907678
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-methoxyhexanoate
CID 58231616
[1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 2-prop-2-ynylpent-4-ynoate
CID 146484010
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;nitroxyl
CID 159207179
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (1S)-2-(nitrooxymethyl)cyclopropane-1-carboxylate
CID 163654300
[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
CID 66676057
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate?
The IUPAC name of [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate (CID 175725197) is [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate is CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)C(OC(=O)O)C(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)C4=CC[C@@]32C)[C@H](O)C[C@@H]1O.
What is the InChIKey of [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate?
The InChIKey is QJPFDSIISZNTED-IZHJLNPESA-N. The full InChI is InChI=1S/C47H63NO9/c1-4-48-41(52)15-11-6-5-10-14-34-35(40(51)29-39(34)50)20-18-31(17-16-30-12-8-7-9-13-30)42(57-44(54)55)43(53)47(56)27-24-38-36-21-19-32-28-33(49)22-25-45(32,2)37(36)23-26-46(38,47)3/h5,7-10,12-13,18,20,23,28,31,34-36,38-40,42,50-51,56H,4,6,11,14-17,19,21-22,24-27,29H2,1-3H3,(H,48,52)(H,54,55)/b10-5-,20-18+/t31-,34+,35+,36+,38-,39-,40+,42?,45-,46-,47-/m0/s1.
What are the key properties of [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate?
[(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate has a molecular weight of 786.02 g/mol, XLogP of 7.22, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-5-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-1-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxo-3-(2-phenylethyl)pent-4-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 175725197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).