(10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one

C23H29NO2 — CID 58115340

About (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one

(10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one (PubChem CID 58115340) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one.

Molecular Properties

• Compound Name: (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
• PubChem CID: 58115340
• Molecular Formula: C23H29NO2
• Molecular Weight: 351.49 g/mol
• Exact Mass: 351.22
• IUPAC Name: (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
• SMILES: [H]/N=C1/C=C2C(=C)CC3C(CC[C@@]4(CC)C3CC[C@@]43C=CC(=O)O3)[C@H]2CC1
• InChI: InChI=1S/C23H29NO2/c1-3-22-9-6-17-16-5-4-15(24)13-18(16)14(2)12-19(17)20(22)7-10-23(22)11-8-21(25)26-23/h8,11,13,16-17,19-20,24H,2-7,9-10,12H2,1H3/b24-15+/t16-,17?,19?,20?,22+,23-/m1/s1
• InChIKey: JCMBIMYFTWCJOC-CXCIKPCFSA-N
• XLogP: 4.99
• TPSA: 50.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.49
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one?

The IUPAC name of (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one (CID 58115340) is (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one.

What is the SMILES notation for (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one?

The canonical SMILES for (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one is [H]/N=C1/C=C2C(=C)CC3C(CC[C@@]4(CC)C3CC[C@@]43C=CC(=O)O3)[C@H]2CC1.

What is the InChIKey of (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one?

The InChIKey is JCMBIMYFTWCJOC-CXCIKPCFSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-22-9-6-17-16-5-4-15(24)13-18(16)14(2)12-19(17)20(22)7-10-23(22)11-8-21(25)26-23/h8,11,13,16-17,19-20,24H,2-7,9-10,12H2,1H3/b24-15+/t16-,17?,19?,20?,22+,23-/m1/s1.

What are the key properties of (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one?

(10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one has a molecular weight of 351.49 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one is sourced from PubChem (CID 58115340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).