(1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

C30H48O4 — CID 129060897

IUPAC(1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC[C@]1(C)C(C2[C@H](C)CC[C@@H](C)[C@@H]2C)=CC(=O)C2[C@@]3(C)CCC(O)[C@](C)(C(=O)O)C3CC[C@]21C
InChIInChI=1S/C30H48O4/c1-9-28(6)20(24-18(3)11-10-17(2)19(24)4)16-21(31)25-27(5)14-13-23(32)30(8,26(33)34)22(27)12-15-29(25,28)7/h16-19,22-25,32H,9-15H2,1-8H3,(H,33,34)/t17-,18-,19+,22?,23?,24?,25?,27+,28-,29-,30-/m1/s1
InChIKeyJTLZRGQLFGLSGG-GABDTCFKSA-N
MW472.71 g/mol
LogP6.51
Rot. Bonds3

About (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 129060897) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID129060897
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC[C@]1(C)C(C2[C@H](C)CC[C@@H](C)[C@@H]2C)=CC(=O)C2[C@@]3(C)CCC(O)[C@](C)(C(=O)O)C3CC[C@]21C
InChIInChI=1S/C30H48O4/c1-9-28(6)20(24-18(3)11-10-17(2)19(24)4)16-21(31)25-27(5)14-13-23(32)30(8,26(33)34)22(27)12-15-29(25,28)7/h16-19,22-25,32H,9-15H2,1-8H3,(H,33,34)/t17-,18-,19+,22?,23?,24?,25?,27+,28-,29-,30-/m1/s1
InChIKeyJTLZRGQLFGLSGG-GABDTCFKSA-N
XLogP6.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Related Compounds

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CID 44545003
(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
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(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
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(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetamido-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
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(3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
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(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
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(2S,4aR,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (CID 129060897) is (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is CC[C@]1(C)C(C2[C@H](C)CC[C@@H](C)[C@@H]2C)=CC(=O)C2[C@@]3(C)CCC(O)[C@](C)(C(=O)O)C3CC[C@]21C.
What is the InChIKey of (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is JTLZRGQLFGLSGG-GABDTCFKSA-N. The full InChI is InChI=1S/C30H48O4/c1-9-28(6)20(24-18(3)11-10-17(2)19(24)4)16-21(31)25-27(5)14-13-23(32)30(8,26(33)34)22(27)12-15-29(25,28)7/h16-19,22-25,32H,9-15H2,1-8H3,(H,33,34)/t17-,18-,19+,22?,23?,24?,25?,27+,28-,29-,30-/m1/s1.
What are the key properties of (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 6.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-5-oxo-7-[(2S,3R,6R)-2,3,6-trimethylcyclohexyl]-3,4,4b,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 129060897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).