(1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid

C30H42O4 — CID 139430804

IUPAC(1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]1(C)CCC[C@@]2(C)C3=CC(=O)C(O)=C(C)C3=CC=C12
InChIInChI=1S/C30H42O4/c1-7-20-18-29(5,26(33)34)16-14-27(20,3)13-15-28(4)11-8-12-30(6)22-17-23(31)25(32)19(2)21(22)9-10-24(28)30/h9-10,17,20,32H,7-8,11-16,18H2,1-6H3,(H,33,34)/t20-,27+,28-,29-,30+/m1/s1
InChIKeyBMXIQXUSVYORMD-PFOLDSGOSA-N
MW466.66 g/mol
LogP7.48
Rot. Bonds5

About (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid

(1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 139430804) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID139430804
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name(1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]1(C)CCC[C@@]2(C)C3=CC(=O)C(O)=C(C)C3=CC=C12
InChIInChI=1S/C30H42O4/c1-7-20-18-29(5,26(33)34)16-14-27(20,3)13-15-28(4)11-8-12-30(6)22-17-23(31)25(32)19(2)21(22)9-10-24(28)30/h9-10,17,20,32H,7-8,11-16,18H2,1-6H3,(H,33,34)/t20-,27+,28-,29-,30+/m1/s1
InChIKeyBMXIQXUSVYORMD-PFOLDSGOSA-N
XLogP7.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,9R,14aS,14bR)-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;methane
CID 167561795
(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 163642757
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
(2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide
CID 143767437
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 166949134
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
(2R,4aS,6aR,6aS,14aS,14bR)-N-(1,3-dihydroxypropan-2-yl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 129067122

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid (CID 139430804) is (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid is CC[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]1(C)CCC[C@@]2(C)C3=CC(=O)C(O)=C(C)C3=CC=C12.
What is the InChIKey of (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is BMXIQXUSVYORMD-PFOLDSGOSA-N. The full InChI is InChI=1S/C30H42O4/c1-7-20-18-29(5,26(33)34)16-14-27(20,3)13-15-28(4)11-8-12-30(6)22-17-23(31)25(32)19(2)21(22)9-10-24(28)30/h9-10,17,20,32H,7-8,11-16,18H2,1-6H3,(H,33,34)/t20-,27+,28-,29-,30+/m1/s1.
What are the key properties of (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid?
(1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 466.66 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 139430804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).