(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

C37H49N3O4 — CID 140948383

IUPAC(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
SMILESCNCC(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)C3(C)CCCC4(C)c5cc(O)ccc5CCC34)[C@@H]1CC2
InChIInChI=1S/C37H49N3O4/c1-34-16-6-18-36(3,29(34)14-10-23-8-12-25(20-27(23)34)39-31(42)22-38-5)32(43)40-33(44)37(4)19-7-17-35(2)28-21-26(41)13-9-24(28)11-15-30(35)37/h8-9,12-13,20-21,29-30,38,41H,6-7,10-11,14-19,22H2,1-5H3,(H,39,42)(H,40,43,44)/t29-,30?,34-,35?,36+,37?/m1/s1
InChIKeyJCEPPOQFEVQFJA-KUCOSXHHSA-N
MW599.82 g/mol
LogP5.91
Rot. Bonds5

About (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

(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 (PubChem CID 140948383) has the molecular formula C37H49N3O4 and a molecular weight of 599.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140948383
Molecular FormulaC37H49N3O4
Molecular Weight599.82 g/mol
Exact Mass599.37
IUPAC Name(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
SMILESCNCC(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)C3(C)CCCC4(C)c5cc(O)ccc5CCC34)[C@@H]1CC2
InChIInChI=1S/C37H49N3O4/c1-34-16-6-18-36(3,29(34)14-10-23-8-12-25(20-27(23)34)39-31(42)22-38-5)32(43)40-33(44)37(4)19-7-17-35(2)28-21-26(41)13-9-24(28)11-15-30(35)37/h8-9,12-13,20-21,29-30,38,41H,6-7,10-11,14-19,22H2,1-5H3,(H,39,42)(H,40,43,44)/t29-,30?,34-,35?,36+,37?/m1/s1
InChIKeyJCEPPOQFEVQFJA-KUCOSXHHSA-N
XLogP5.91
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-1,4a-dimethyl-6-[[(2S)-2-(propan-2-ylamino)propanoyl]amino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146256390
(4S)-4-amino-5-[[(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]amino]-5-oxopentanoic acid
CID 135380015
(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 166983441
(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
(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 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11870257
(1S,4aR,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 6919428
[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(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]amino]-2-oxoethyl]carbamate
CID 135379734
(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 163302422

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)C3(C)CCCC4(C)c5cc(O)ccc5CCC34)[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is JCEPPOQFEVQFJA-KUCOSXHHSA-N. The full InChI is InChI=1S/C37H49N3O4/c1-34-16-6-18-36(3,29(34)14-10-23-8-12-25(20-27(23)34)39-31(42)22-38-5)32(43)40-33(44)37(4)19-7-17-35(2)28-21-26(41)13-9-24(28)11-15-30(35)37/h8-9,12-13,20-21,29-30,38,41H,6-7,10-11,14-19,22H2,1-5H3,(H,39,42)(H,40,43,44)/t29-,30?,34-,35?,36+,37?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.82 g/mol, XLogP of 5.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140948383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).