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

C27H34N2O3 — CID 44580081

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)Nc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C27H34N2O3/c1-17(2)20-15-18-11-12-23-26(3,13-8-14-27(23,4)24(30)31)21(18)16-22(20)29-25(32)28-19-9-6-5-7-10-19/h5-7,9-10,15-17,23H,8,11-14H2,1-4H3,(H,30,31)(H2,28,29,32)/t23-,26-,27-/m1/s1
InChIKeyKUTAXMKGTDAMSJ-XSBVVTFOSA-N
MW434.58 g/mol
LogP6.55
Rot. Bonds4

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

(1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580081) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580081
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)Nc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C27H34N2O3/c1-17(2)20-15-18-11-12-23-26(3,13-8-14-27(23,4)24(30)31)21(18)16-22(20)29-25(32)28-19-9-6-5-7-10-19/h5-7,9-10,15-17,23H,8,11-14H2,1-4H3,(H,30,31)(H2,28,29,32)/t23-,26-,27-/m1/s1
InChIKeyKUTAXMKGTDAMSJ-XSBVVTFOSA-N
XLogP6.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-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)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580081) is (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1NC(=O)Nc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is KUTAXMKGTDAMSJ-XSBVVTFOSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-17(2)20-15-18-11-12-23-26(3,13-8-14-27(23,4)24(30)31)21(18)16-22(20)29-25(32)28-19-9-6-5-7-10-19/h5-7,9-10,15-17,23H,8,11-14H2,1-4H3,(H,30,31)(H2,28,29,32)/t23-,26-,27-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 434.58 g/mol, XLogP of 6.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).