(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C27H42N2O6 — CID 71771020

About (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 71771020) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
• PubChem CID: 71771020
• Molecular Formula: C27H42N2O6
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.30
• IUPAC Name: (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
• SMILES: C[C@]1(C(=O)NCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
• InChI: InChI=1S/C27H42N2O6/c1-26-10-5-11-27(2,22(26)9-7-17-6-8-18(31)14-19(17)26)25(35)28-12-3-4-13-29-15-21(32)24(34)23(33)20(29)16-30/h6,8,14,20-24,30-34H,3-5,7,9-13,15-16H2,1-2H3,(H,28,35)/t20-,21+,22-,23-,24-,26-,27+/m1/s1
• InChIKey: GYGZRQQLQPNCOE-PRTBEPRISA-N
• XLogP: 1.06
• TPSA: 133.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The IUPAC name of (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 71771020) is (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

What is the SMILES notation for (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The canonical SMILES for (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.

What is the InChIKey of (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The InChIKey is GYGZRQQLQPNCOE-PRTBEPRISA-N. The full InChI is InChI=1S/C27H42N2O6/c1-26-10-5-11-27(2,22(26)9-7-17-6-8-18(31)14-19(17)26)25(35)28-12-3-4-13-29-15-21(32)24(34)23(33)20(29)16-30/h6,8,14,20-24,30-34H,3-5,7,9-13,15-16H2,1-2H3,(H,28,35)/t20-,21+,22-,23-,24-,26-,27+/m1/s1.

What are the key properties of (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 490.64 g/mol, XLogP of 1.06, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 71771020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).