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

C22H31NO3 — CID 44580651

IUPAC(1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C22H31NO3/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(25)26)17(15)12-18(16)23-14(3)24/h11-13,19H,6-10H2,1-5H3,(H,23,24)(H,25,26)/t19-,21-,22-/m1/s1
InChIKeyCRTVWJRIGZUHLV-CEMLEFRQSA-N
MW357.49 g/mol
LogP4.86
Rot. Bonds3

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

(1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580651) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-acetamido-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-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580651
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C22H31NO3/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(25)26)17(15)12-18(16)23-14(3)24/h11-13,19H,6-10H2,1-5H3,(H,23,24)(H,25,26)/t19-,21-,22-/m1/s1
InChIKeyCRTVWJRIGZUHLV-CEMLEFRQSA-N
XLogP4.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-6-acetamido-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-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580651) is (1R,4aS,10aR)-6-acetamido-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-acetamido-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-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is CRTVWJRIGZUHLV-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(25)26)17(15)12-18(16)23-14(3)24/h11-13,19H,6-10H2,1-5H3,(H,23,24)(H,25,26)/t19-,21-,22-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 357.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).