tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate

C41H58O4 — CID 126536954

IUPACtert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1=O
InChIInChI=1S/C41H58O4/c1-25(2)33-30(43)23-41(24-42)22-21-39(9)29(34(33)41)15-16-32-38(8)19-17-28(37(6,7)31(38)18-20-40(32,39)10)26-11-13-27(14-12-26)35(44)45-36(3,4)5/h11-14,17,25,29,31-32,42H,15-16,18-24H2,1-10H3/t29-,31+,32-,38+,39-,40-,41+/m1/s1
InChIKeyQBKCBEUXFKADGT-MOERLBABSA-N
MW614.91 g/mol
LogP9.61
Rot. Bonds4

About tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate

tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 126536954) has the molecular formula C41H58O4 and a molecular weight of 614.91 g/mol. Its IUPAC name is tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate
PubChem CID126536954
Molecular FormulaC41H58O4
Molecular Weight614.91 g/mol
Exact Mass614.43
IUPAC Nametert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1=O
InChIInChI=1S/C41H58O4/c1-25(2)33-30(43)23-41(24-42)22-21-39(9)29(34(33)41)15-16-32-38(8)19-17-28(37(6,7)31(38)18-20-40(32,39)10)26-11-13-27(14-12-26)35(44)45-36(3,4)5/h11-14,17,25,29,31-32,42H,15-16,18-24H2,1-10H3/t29-,31+,32-,38+,39-,40-,41+/m1/s1
InChIKeyQBKCBEUXFKADGT-MOERLBABSA-N
XLogP9.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate
CID 140885110
tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate
CID 126536773
4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 135204603
(1S)-4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 121346566
4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 135215518
tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 126546293
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-(6-hydroxyhex-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 158453552
(E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid
CID 163952917
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 90314748
(3aR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 10182824
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-(4-ethoxy-4-oxobut-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 90314884
4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 135215450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate?
The IUPAC name of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate (CID 126536954) is tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1=O.
What is the InChIKey of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate?
The InChIKey is QBKCBEUXFKADGT-MOERLBABSA-N. The full InChI is InChI=1S/C41H58O4/c1-25(2)33-30(43)23-41(24-42)22-21-39(9)29(34(33)41)15-16-32-38(8)19-17-28(37(6,7)31(38)18-20-40(32,39)10)26-11-13-27(14-12-26)35(44)45-36(3,4)5/h11-14,17,25,29,31-32,42H,15-16,18-24H2,1-10H3/t29-,31+,32-,38+,39-,40-,41+/m1/s1.
What are the key properties of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate?
tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 614.91 g/mol, XLogP of 9.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 126536954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).