methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C33H50O4 — CID 162929111

IUPACmethyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C33H50O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h10,22,24-27H,1,11-19H2,2-9H3/t22-,24-,25+,26-,27-,30-,31+,32+,33-/m0/s1
InChIKeyKFYHSYDMRCFJKE-SJQGPCOSSA-N
MW510.76 g/mol
LogP7.67
Rot. Bonds3

About methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 162929111) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID162929111
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Namemethyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C33H50O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h10,22,24-27H,1,11-19H2,2-9H3/t22-,24-,25+,26-,27-,30-,31+,32+,33-/m0/s1
InChIKeyKFYHSYDMRCFJKE-SJQGPCOSSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 162929111) is methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is KFYHSYDMRCFJKE-SJQGPCOSSA-N. The full InChI is InChI=1S/C33H50O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h10,22,24-27H,1,11-19H2,2-9H3/t22-,24-,25+,26-,27-,30-,31+,32+,33-/m0/s1.
What are the key properties of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 510.76 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 162929111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).