(2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one

C30H37NO4 — CID 132562212

About (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one

(2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one (PubChem CID 132562212) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one.

Molecular Properties

• Compound Name: (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one
• PubChem CID: 132562212
• Molecular Formula: C30H37NO4
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.27
• IUPAC Name: (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one
• SMILES: CC1=CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(cc(-c3cccnc3)oc1=O)O2
• InChI: InChI=1S/C30H37NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-25,32H,9-13,16H2,1-5H3/t23-,24+,25-,28-,29+,30-/m0/s1
• InChIKey: KDGKESZIIPJZDE-NJPSTFMDSA-N
• XLogP: 5.95
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one?

The IUPAC name of (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one (CID 132562212) is (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one.

What is the SMILES notation for (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one?

The canonical SMILES for (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one is CC1=CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(cc(-c3cccnc3)oc1=O)O2.

What is the InChIKey of (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one?

The InChIKey is KDGKESZIIPJZDE-NJPSTFMDSA-N. The full InChI is InChI=1S/C30H37NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-25,32H,9-13,16H2,1-5H3/t23-,24+,25-,28-,29+,30-/m0/s1.

What are the key properties of (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one?

(2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one has a molecular weight of 475.63 g/mol, XLogP of 5.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one is sourced from PubChem (CID 132562212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).