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

C30H48O4 — CID 50900296

IUPACmethyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C(=O)OC)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H48O4/c1-17(2)18-8-12-28(4)19(18)9-15-30(6)25(28)22(32)16-23-27(3)13-11-21(31)24(26(33)34-7)20(27)10-14-29(23,30)5/h18-25,31-32H,1,8-16H2,2-7H3/t18-,19-,20-,21-,22+,23+,24?,25+,27-,28-,29+,30+/m0/s1
InChIKeyKRXBBNRBMHMPLB-LIZPJHRWSA-N
MW472.71 g/mol
LogP5.76
Rot. Bonds2

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

methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate (PubChem CID 50900296) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate
PubChem CID50900296
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Namemethyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C(=O)OC)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H48O4/c1-17(2)18-8-12-28(4)19(18)9-15-30(6)25(28)22(32)16-23-27(3)13-11-21(31)24(26(33)34-7)20(27)10-14-29(23,30)5/h18-25,31-32H,1,8-16H2,2-7H3/t18-,19-,20-,21-,22+,23+,24?,25+,27-,28-,29+,30+/m0/s1
InChIKeyKRXBBNRBMHMPLB-LIZPJHRWSA-N
XLogP5.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate
CID 162957363
[(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate
CID 102258955
[(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate
CID 50900207
(1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bS,12R,13aR,13bR)-9,12-dihydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162910016
(3R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 162912809
[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 74343420
(3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 10321757
[(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 89312955
methyl (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 46899996
(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene
CID 140875681
trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
CID 11133728

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate?
The IUPAC name of methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate (CID 50900296) is methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate.
What is the SMILES notation for methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate?
The canonical SMILES for methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate is C=C(C)[C@@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C(=O)OC)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate?
The InChIKey is KRXBBNRBMHMPLB-LIZPJHRWSA-N. The full InChI is InChI=1S/C30H48O4/c1-17(2)18-8-12-28(4)19(18)9-15-30(6)25(28)22(32)16-23-27(3)13-11-21(31)24(26(33)34-7)20(27)10-14-29(23,30)5/h18-25,31-32H,1,8-16H2,2-7H3/t18-,19-,20-,21-,22+,23+,24?,25+,27-,28-,29+,30+/m0/s1.
What are the key properties of methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate?
methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate has a molecular weight of 472.71 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate is sourced from PubChem (CID 50900296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).