benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate

C38H56O5 — CID 139479851

IUPACbenzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate
SMILESC/C=C1/C(=O)C2C(CCC[C@@H](OC3CCCCO3)C[C@@H]1C)CC[C@@]1(C)C2CCC1[C@H](C)CCC(=O)OCc1ccccc1
InChIInChI=1S/C38H56O5/c1-5-31-27(3)24-30(43-35-16-9-10-23-41-35)15-11-14-29-21-22-38(4)32(18-19-33(38)36(29)37(31)40)26(2)17-20-34(39)42-25-28-12-7-6-8-13-28/h5-8,12-13,26-27,29-30,32-33,35-36H,9-11,14-25H2,1-4H3/b31-5+/t26-,27+,29?,30-,32?,33?,35?,36?,38-/m1/s1
InChIKeyASCGCPZIOMNHOX-OOUOIZISSA-N
MW592.86 g/mol
LogP8.84
Rot. Bonds8

About benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate

benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate (PubChem CID 139479851) has the molecular formula C38H56O5 and a molecular weight of 592.86 g/mol. Its IUPAC name is benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate
PubChem CID139479851
Molecular FormulaC38H56O5
Molecular Weight592.86 g/mol
Exact Mass592.41
IUPAC Namebenzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate
SMILESC/C=C1/C(=O)C2C(CCC[C@@H](OC3CCCCO3)C[C@@H]1C)CC[C@@]1(C)C2CCC1[C@H](C)CCC(=O)OCc1ccccc1
InChIInChI=1S/C38H56O5/c1-5-31-27(3)24-30(43-35-16-9-10-23-41-35)15-11-14-29-21-22-38(4)32(18-19-33(38)36(29)37(31)40)26(2)17-20-34(39)42-25-28-12-7-6-8-13-28/h5-8,12-13,26-27,29-30,32-33,35-36H,9-11,14-25H2,1-4H3/b31-5+/t26-,27+,29?,30-,32?,33?,35?,36?,38-/m1/s1
InChIKeyASCGCPZIOMNHOX-OOUOIZISSA-N
XLogP8.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate with MolForge

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Related Compounds

(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154685110
benzyl (4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118992207
benzyl 4-[(6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155906865
ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 121431658
(4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid
CID 174100925
benzyl (4R)-4-[(3R,6E,10R,13R,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 158801694
ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 153329171
benzyl (4R)-4-[(3R,5S,7S,10S,13R)-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 166684246
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
phenylmethoxymethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-(phenylmethoxymethoxy)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141423918
phenylmethoxymethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylmethoxymethoxy)-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141423919
ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316556

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate?
The IUPAC name of benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate (CID 139479851) is benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate.
What is the SMILES notation for benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate?
The canonical SMILES for benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate is C/C=C1/C(=O)C2C(CCC[C@@H](OC3CCCCO3)C[C@@H]1C)CC[C@@]1(C)C2CCC1[C@H](C)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate?
The InChIKey is ASCGCPZIOMNHOX-OOUOIZISSA-N. The full InChI is InChI=1S/C38H56O5/c1-5-31-27(3)24-30(43-35-16-9-10-23-41-35)15-11-14-29-21-22-38(4)32(18-19-33(38)36(29)37(31)40)26(2)17-20-34(39)42-25-28-12-7-6-8-13-28/h5-8,12-13,26-27,29-30,32-33,35-36H,9-11,14-25H2,1-4H3/b31-5+/t26-,27+,29?,30-,32?,33?,35?,36?,38-/m1/s1.
What are the key properties of benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate?
benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate has a molecular weight of 592.86 g/mol, XLogP of 8.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate is sourced from PubChem (CID 139479851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).