(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C36H48N2O4 — CID 135379665

IUPAC(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(OCCN)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C36H48N2O4/c1-33-15-5-17-35(3,29(33)13-9-23-7-11-25(39)21-27(23)33)31(40)38-32(41)36(4)18-6-16-34(2)28-22-26(42-20-19-37)12-8-24(28)10-14-30(34)36/h7-8,11-12,21-22,29-30,39H,5-6,9-10,13-20,37H2,1-4H3,(H,38,40,41)/t29-,30-,33-,34-,35+,36+/m1/s1
InChIKeyYYBVPLSXVMPFSW-SLJXGACLSA-N
MW572.79 g/mol
LogP6.09
Rot. Bonds5

About (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 135379665) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID135379665
Molecular FormulaC36H48N2O4
Molecular Weight572.79 g/mol
Exact Mass572.36
IUPAC Name(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(OCCN)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C36H48N2O4/c1-33-15-5-17-35(3,29(33)13-9-23-7-11-25(39)21-27(23)33)31(40)38-32(41)36(4)18-6-16-34(2)28-22-26(42-20-19-37)12-8-24(28)10-14-30(34)36/h7-8,11-12,21-22,29-30,39H,5-6,9-10,13-20,37H2,1-4H3,(H,38,40,41)/t29-,30-,33-,34-,35+,36+/m1/s1
InChIKeyYYBVPLSXVMPFSW-SLJXGACLSA-N
XLogP6.09
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-hydroxyethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379510
(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 161098330
[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid
CID 135379458
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146242357
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-1,4a-dimethyl-6-[[2-(methylamino)acetyl]amino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379982
(1S,4aS,10aR)-N-(6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)-1,4a-dimethyl-6-[[2-(methylamino)acetyl]amino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 140948383
(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 163302422
[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10029541
(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 166983462
[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl (1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10460403

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 135379665) is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(OCCN)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is YYBVPLSXVMPFSW-SLJXGACLSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-33-15-5-17-35(3,29(33)13-9-23-7-11-25(39)21-27(23)33)31(40)38-32(41)36(4)18-6-16-34(2)28-22-26(42-20-19-37)12-8-24(28)10-14-30(34)36/h7-8,11-12,21-22,29-30,39H,5-6,9-10,13-20,37H2,1-4H3,(H,38,40,41)/t29-,30-,33-,34-,35+,36+/m1/s1.
What are the key properties of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 572.79 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 135379665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).