(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid

C29H44O5 — CID 100913692

IUPAC(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=O)CO)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44O5/c1-25(2)20-9-12-28(5)21(26(20,3)11-10-22(25)32)7-6-18-23-17(19(31)16-30)8-13-29(23,24(33)34)15-14-27(18,28)4/h17-18,20-21,23,30H,6-16H2,1-5H3,(H,33,34)/t17-,18+,20-,21+,23+,26-,27+,28+,29-/m0/s1
InChIKeyLMMXKTCZWLXJCH-APJSBJJISA-N
MW472.67 g/mol
LogP5.28
Rot. Bonds3

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid (PubChem CID 100913692) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid
PubChem CID100913692
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=O)CO)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44O5/c1-25(2)20-9-12-28(5)21(26(20,3)11-10-22(25)32)7-6-18-23-17(19(31)16-30)8-13-29(23,24(33)34)15-14-27(18,28)4/h17-18,20-21,23,30H,6-16H2,1-5H3,(H,33,34)/t17-,18+,20-,21+,23+,26-,27+,28+,29-/m0/s1
InChIKeyLMMXKTCZWLXJCH-APJSBJJISA-N
XLogP5.28
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162852762
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
(3aS,5aR,5bR,11aR)-1-(2-hydroxypropan-2-yl)-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-carboxylic acid
CID 146160206
(5aR,5bR,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 171153683
potassium (1R,5aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 44655528
(1R,2R,5S,8R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
CID 171319583
(1R,3aS,5aS,5bR,11aR,11bR)-N-(2-hydroxyethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 70688772
(1R,3aS,5aS,5bR,7aS,11aR,11bR,13aR,13bR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
CID 38360741
(1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
CID 38360732
(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 45137679
(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 89056602
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 87536172

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid (CID 100913692) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid is CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=O)CO)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid?
The InChIKey is LMMXKTCZWLXJCH-APJSBJJISA-N. The full InChI is InChI=1S/C29H44O5/c1-25(2)20-9-12-28(5)21(26(20,3)11-10-22(25)32)7-6-18-23-17(19(31)16-30)8-13-29(23,24(33)34)15-14-27(18,28)4/h17-18,20-21,23,30H,6-16H2,1-5H3,(H,33,34)/t17-,18+,20-,21+,23+,26-,27+,28+,29-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid?
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid has a molecular weight of 472.67 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxyacetyl)-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-carboxylic acid is sourced from PubChem (CID 100913692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).