(1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C24H33NO3 — CID 44580655

IUPAC(1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)C1CC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C24H33NO3/c1-14(2)17-12-16-8-9-20-23(3,10-5-11-24(20,4)22(27)28)18(16)13-19(17)25-21(26)15-6-7-15/h12-15,20H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t20-,23-,24-/m1/s1
InChIKeyUTASTTRQSJUNBV-AGILITTLSA-N
MW383.53 g/mol
LogP5.25
Rot. Bonds4

About (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580655) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580655
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)C1CC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C24H33NO3/c1-14(2)17-12-16-8-9-20-23(3,10-5-11-24(20,4)22(27)28)18(16)13-19(17)25-21(26)15-6-7-15/h12-15,20H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t20-,23-,24-/m1/s1
InChIKeyUTASTTRQSJUNBV-AGILITTLSA-N
XLogP5.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580655) is (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1NC(=O)C1CC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.
What is the InChIKey of (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is UTASTTRQSJUNBV-AGILITTLSA-N. The full InChI is InChI=1S/C24H33NO3/c1-14(2)17-12-16-8-9-20-23(3,10-5-11-24(20,4)22(27)28)18(16)13-19(17)25-21(26)15-6-7-15/h12-15,20H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t20-,23-,24-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 383.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).