4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate

C34H57NO6 — CID 122592969

IUPAC4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](CC)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C34H57NO6/c1-6-24-28-20-23(36)10-15-34(28,5)27-11-16-33(4)25(8-9-26(33)29(27)30(24)37)21(3)14-19-41-32(39)35-17-12-22(13-18-35)31(38)40-7-2/h21-30,36-37H,6-20H2,1-5H3/t21-,23-,24-,25-,26+,27+,28+,29+,30-,33-,34-/m1/s1
InChIKeyUOBPSHPNVCCVAL-BYQHDWASSA-N
MW575.83 g/mol
LogP6.05
Rot. Bonds7

About 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate

4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate (PubChem CID 122592969) has the molecular formula C34H57NO6 and a molecular weight of 575.83 g/mol. Its IUPAC name is 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate
PubChem CID122592969
Molecular FormulaC34H57NO6
Molecular Weight575.83 g/mol
Exact Mass575.42
IUPAC Name4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](CC)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C34H57NO6/c1-6-24-28-20-23(36)10-15-34(28,5)27-11-16-33(4)25(8-9-26(33)29(27)30(24)37)21(3)14-19-41-32(39)35-17-12-22(13-18-35)31(38)40-7-2/h21-30,36-37H,6-20H2,1-5H3/t21-,23-,24-,25-,26+,27+,28+,29+,30-,33-,34-/m1/s1
InChIKeyUOBPSHPNVCCVAL-BYQHDWASSA-N
XLogP6.05
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,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]butyl] piperidine-1,4-dicarboxylate
CID 122596576
[(3R)-3-[(3R,5S,6R,7R,9S,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]butyl] azepane-1-carboxylate
CID 122596550
[(3R)-3-[(3R,6R,7R,9S,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]butyl] 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 122596521
[(3R)-3-[(3R,6R,7R,9S,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]butyl] (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 122596711
[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,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]butyl] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate
CID 145165088
[(3R)-3-[(3R,6R,7R,9S,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]butyl] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 122596756
[(3R)-3-[(3R,6R,7R,8R,9S,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]butyl] carbamate
CID 122596527
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
[(3R)-3-[(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]butyl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 122593001
[(3R)-3-[(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]butyl] N,N-diethylcarbamate
CID 122592978
[(3R)-3-[(3R,6R,7R,9S,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]butyl] N-(2,4-dimethylpentan-3-yl)carbamate
CID 122596682

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate (CID 122592969) is 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](CC)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate?
The InChIKey is UOBPSHPNVCCVAL-BYQHDWASSA-N. The full InChI is InChI=1S/C34H57NO6/c1-6-24-28-20-23(36)10-15-34(28,5)27-11-16-33(4)25(8-9-26(33)29(27)30(24)37)21(3)14-19-41-32(39)35-17-12-22(13-18-35)31(38)40-7-2/h21-30,36-37H,6-20H2,1-5H3/t21-,23-,24-,25-,26+,27+,28+,29+,30-,33-,34-/m1/s1.
What are the key properties of 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate?
4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate has a molecular weight of 575.83 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-[(3R)-3-[(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]butyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 122592969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).