(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

C40H55N3O4 — CID 146256390

IUPAC(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
SMILESCC(C)N[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIInChI=1S/C40H55N3O4/c1-24(2)41-25(3)34(45)42-28-14-10-26-12-16-32-37(4,30(26)22-28)18-8-20-39(32,6)35(46)43-36(47)40(7)21-9-19-38(5)31-23-29(44)15-11-27(31)13-17-33(38)40/h10-11,14-15,22-25,32-33,41,44H,8-9,12-13,16-21H2,1-7H3,(H,42,45)(H,43,46,47)/t25-,32+,33+,37+,38+,39-,40-/m0/s1
InChIKeyWNUUBWUVMOETGA-SBTLGYGNSA-N
MW641.90 g/mol
LogP7.08
Rot. Bonds6

About (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

(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 (PubChem CID 146256390) has the molecular formula C40H55N3O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146256390
Molecular FormulaC40H55N3O4
Molecular Weight641.90 g/mol
Exact Mass641.42
IUPAC Name(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
SMILESCC(C)N[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIInChI=1S/C40H55N3O4/c1-24(2)41-25(3)34(45)42-28-14-10-26-12-16-32-37(4,30(26)22-28)18-8-20-39(32,6)35(46)43-36(47)40(7)21-9-19-38(5)31-23-29(44)15-11-27(31)13-17-33(38)40/h10-11,14-15,22-25,32-33,41,44H,8-9,12-13,16-21H2,1-7H3,(H,42,45)(H,43,46,47)/t25-,32+,33+,37+,38+,39-,40-/m0/s1
InChIKeyWNUUBWUVMOETGA-SBTLGYGNSA-N
XLogP7.08
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is WNUUBWUVMOETGA-SBTLGYGNSA-N. The full InChI is InChI=1S/C40H55N3O4/c1-24(2)41-25(3)34(45)42-28-14-10-26-12-16-32-37(4,30(26)22-28)18-8-20-39(32,6)35(46)43-36(47)40(7)21-9-19-38(5)31-23-29(44)15-11-27(31)13-17-33(38)40/h10-11,14-15,22-25,32-33,41,44H,8-9,12-13,16-21H2,1-7H3,(H,42,45)(H,43,46,47)/t25-,32+,33+,37+,38+,39-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 641.90 g/mol, XLogP of 7.08, 6 rotatable bonds, 4 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-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 is sourced from PubChem (CID 146256390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).