ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate

C26H40O3 — CID 70040517

IUPACethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESCCOC(=O)CC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C26H40O3/c1-6-29-23(28)12-8-17-7-10-19-18-9-11-21-24(2,3)22(27)14-16-26(21,5)20(18)13-15-25(17,19)4/h10,17,21-22,27H,6-9,11-16H2,1-5H3/t17-,21?,22+,25-,26-/m1/s1
InChIKeyKGEVAVORRFJCQV-IAWDSNLNSA-N
MW400.60 g/mol
LogP5.97
Rot. Bonds4

About ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate

ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate (PubChem CID 70040517) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
PubChem CID70040517
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Nameethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESCCOC(=O)CC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C26H40O3/c1-6-29-23(28)12-8-17-7-10-19-18-9-11-21-24(2,3)22(27)14-16-26(21,5)20(18)13-15-25(17,19)4/h10,17,21-22,27H,6-9,11-16H2,1-5H3/t17-,21?,22+,25-,26-/m1/s1
InChIKeyKGEVAVORRFJCQV-IAWDSNLNSA-N
XLogP5.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate with MolForge

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Related Compounds

Oleanolic Acid
CID 10494
(+)-Ursolic Acid
CID 64945
11-Deoxyglycyrrhetinic Acid
CID 12305517
Pachymic Acid
CID 5484385
Dehydroeburicoic Acid
CID 15250826
Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)-
CID 220774
3-Epioleanolic acid
CID 11869658
3-Epikatonic Acid
CID 10434225
Eburicoic Acid
CID 73402
Trametenolic Acid
CID 12309443
Katonic Acid
CID 9804114
Methyl Ursolate
CID 636516

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The IUPAC name of ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate (CID 70040517) is ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate is CCOC(=O)CC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.
What is the InChIKey of ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The InChIKey is KGEVAVORRFJCQV-IAWDSNLNSA-N. The full InChI is InChI=1S/C26H40O3/c1-6-29-23(28)12-8-17-7-10-19-18-9-11-21-24(2,3)22(27)14-16-26(21,5)20(18)13-15-25(17,19)4/h10,17,21-22,27H,6-9,11-16H2,1-5H3/t17-,21?,22+,25-,26-/m1/s1.
What are the key properties of ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate has a molecular weight of 400.60 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate is sourced from PubChem (CID 70040517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).