(1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

C28H39N3O5 — CID 59035642

About (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

(1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 59035642) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

Molecular Properties

• Compound Name: (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
• PubChem CID: 59035642
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
• SMILES: CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)Nc3ccn([C@@H]4CO[C@H](CO)O4)c(=O)n3)[C@H]2CC1
• InChI: InChI=1S/C28H39N3O5/c1-17(2)18-6-8-20-19(14-18)7-9-21-27(20,3)11-5-12-28(21,4)25(33)29-22-10-13-31(26(34)30-22)23-16-35-24(15-32)36-23/h7,10,13-14,17,20-21,23-24,32H,5-6,8-9,11-12,15-16H2,1-4H3,(H,29,30,33,34)/t20-,21-,23-,24-,27+,28+/m0/s1
• InChIKey: KAOSTEIYDKYKJK-UKVFKAJFSA-N
• XLogP: 4.18
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?

The IUPAC name of (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 59035642) is (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

What is the SMILES notation for (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?

The canonical SMILES for (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)Nc3ccn([C@@H]4CO[C@H](CO)O4)c(=O)n3)[C@H]2CC1.

What is the InChIKey of (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?

The InChIKey is KAOSTEIYDKYKJK-UKVFKAJFSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-17(2)18-6-8-20-19(14-18)7-9-21-27(20,3)11-5-12-28(21,4)25(33)29-22-10-13-31(26(34)30-22)23-16-35-24(15-32)36-23/h7,10,13-14,17,20-21,23-24,32H,5-6,8-9,11-12,15-16H2,1-4H3,(H,29,30,33,34)/t20-,21-,23-,24-,27+,28+/m0/s1.

What are the key properties of (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?

(1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 59035642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).