ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate

C29H46N2O3 — CID 145177908

IUPACethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(O)[C@H](CC)C4Cc5[nH]ncc5CC4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46N2O3/c1-6-19-23-14-24-18(16-30-31-24)15-29(23,5)22-12-13-28(4)20(9-10-21(28)26(22)27(19)33)17(3)8-11-25(32)34-7-2/h16-17,19-23,26-27,33H,6-15H2,1-5H3,(H,30,31)/t17-,19-,20-,21+,22+,23?,26?,27?,28-,29?/m1/s1
InChIKeyJPFWTIJZRRAQEK-DUCCOOKKSA-N
MW470.70 g/mol
LogP5.57
Rot. Bonds6

About ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate

ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate (PubChem CID 145177908) has the molecular formula C29H46N2O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate
PubChem CID145177908
Molecular FormulaC29H46N2O3
Molecular Weight470.70 g/mol
Exact Mass470.35
IUPAC Nameethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(O)[C@H](CC)C4Cc5[nH]ncc5CC4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46N2O3/c1-6-19-23-14-24-18(16-30-31-24)15-29(23,5)22-12-13-28(4)20(9-10-21(28)26(22)27(19)33)17(3)8-11-25(32)34-7-2/h16-17,19-23,26-27,33H,6-15H2,1-5H3,(H,30,31)/t17-,19-,20-,21+,22+,23?,26?,27?,28-,29?/m1/s1
InChIKeyJPFWTIJZRRAQEK-DUCCOOKKSA-N
XLogP5.57
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate with MolForge

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Related Compounds

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
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
methyl (4R)-4-[(2S,3S,5S,6R,7R,10S,13R,17R)-6-ethyl-2-fluoro-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 146334682
(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide
CID 134319335
diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 142518276
ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145403356
(4R)-4-[(3R,6R,10S,13R)-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]pentanoic acid
CID 130449914
(4R)-4-[(3R,5S,6S,7S,10S,13R)-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]pentanoic acid
CID 164776649
(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]pentanoic acid
CID 121428866
(5R)-5-[(3R,5S,6R,7S,10S,13R)-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]hexan-2-one
CID 160977220

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate?
The IUPAC name of ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate (CID 145177908) is ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate is CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(O)[C@H](CC)C4Cc5[nH]ncc5CC4(C)[C@H]3CC[C@]12C.
What is the InChIKey of ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate?
The InChIKey is JPFWTIJZRRAQEK-DUCCOOKKSA-N. The full InChI is InChI=1S/C29H46N2O3/c1-6-19-23-14-24-18(16-30-31-24)15-29(23,5)22-12-13-28(4)20(9-10-21(28)26(22)27(19)33)17(3)8-11-25(32)34-7-2/h16-17,19-23,26-27,33H,6-15H2,1-5H3,(H,30,31)/t17-,19-,20-,21+,22+,23?,26?,27?,28-,29?/m1/s1.
What are the key properties of ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate?
ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate has a molecular weight of 470.70 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate is sourced from PubChem (CID 145177908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).