benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate

C34H45NO3 — CID 118722472

IUPACbenzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC#N)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIInChI=1S/C34H45NO3/c1-31(2)28-14-13-27-26(32(28,3)18-17-29(31)36)16-20-33(4)25(15-19-34(27,33)5)24(12-9-21-35)30(37)38-22-23-10-7-6-8-11-23/h6-8,10-11,24-25,28H,9,12-20,22H2,1-5H3/t24-,25-,28-,32+,33-,34+/m0/s1
InChIKeyVFCVRLXMFZYCJV-LTHPCWSQSA-N
MW515.74 g/mol
LogP7.97
Rot. Bonds6

About benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate

benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 118722472) has the molecular formula C34H45NO3 and a molecular weight of 515.74 g/mol. Its IUPAC name is benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID118722472
Molecular FormulaC34H45NO3
Molecular Weight515.74 g/mol
Exact Mass515.34
IUPAC Namebenzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC#N)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIInChI=1S/C34H45NO3/c1-31(2)28-14-13-27-26(32(28,3)18-17-29(31)36)16-20-33(4)25(15-19-34(27,33)5)24(12-9-21-35)30(37)38-22-23-10-7-6-8-11-23/h6-8,10-11,24-25,28H,9,12-20,22H2,1-5H3/t24-,25-,28-,32+,33-,34+/m0/s1
InChIKeyVFCVRLXMFZYCJV-LTHPCWSQSA-N
XLogP7.97
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate with MolForge

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Related Compounds

benzyl (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 44265084
(2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid
CID 118722468
benzyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179732
benzyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-2-cyano-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate
CID 137638216
(4aS,6aS,6bR,8aS,12aS,12bR,14bS)-benzyl 2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
CID 25099095
methyl 2-((4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-(prop-1-en-2-yl)-13-(trityloxymethyl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)-2-methylpropanoate
CID 50942214
benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 53326052
(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid
CID 118722461
(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid
CID 118722463
benzyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 137648690
methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-[2-methyl-3-oxo-4-[(E)-3-phenylprop-2-enoyl]oxybutan-2-yl]-15-(3-oxoprop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 145992376
Oleanonic acid benzyl ester
CID 24881498

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate (CID 118722472) is benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate is CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC#N)C(=O)OCc2ccccc2)[C@]1(C)CC3.
What is the InChIKey of benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is VFCVRLXMFZYCJV-LTHPCWSQSA-N. The full InChI is InChI=1S/C34H45NO3/c1-31(2)28-14-13-27-26(32(28,3)18-17-29(31)36)16-20-33(4)25(15-19-34(27,33)5)24(12-9-21-35)30(37)38-22-23-10-7-6-8-11-23/h6-8,10-11,24-25,28H,9,12-20,22H2,1-5H3/t24-,25-,28-,32+,33-,34+/m0/s1.
What are the key properties of benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate?
benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 515.74 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-cyano-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 118722472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).