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

C48H67NO3 — CID 157279169

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

1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (PubChem CID 157279169) has the molecular formula C48H67NO3 and a molecular weight of 706.07 g/mol. Its IUPAC name is 1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.

Molecular Properties

• Compound Name: 1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
• PubChem CID: 157279169
• Molecular Formula: C48H67NO3
• Molecular Weight: 706.07 g/mol
• Exact Mass: 705.51
• IUPAC Name: 1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
• SMILES: CC[C@]12CCC3C(CC=C4C=C(N5CCCC5)CC[C@@H]43)C1CC[C@@]21C=CCO1.CC[C@]12CCC3C(CCC4=CC(=O)CC[C@@H]43)C1CC[C@@]21C=CCO1
• InChI: InChI=1S/C26H37NO.C22H30O2/c1-2-25-13-10-22-21-9-7-20(27-15-3-4-16-27)18-19(21)6-8-23(22)24(25)11-14-26(25)12-5-17-28-26;1-2-21-11-8-18-17-7-5-16(23)14-15(17)4-6-19(18)20(21)9-12-22(21)10-3-13-24-22/h5-6,12,18,21-24H,2-4,7-11,13-17H2,1H3;3,10,14,17-20H,2,4-9,11-13H2,1H3/t21-,22?,23?,24?,25-,26-;17-,18?,19?,20?,21-,22-/m00/s1
• InChIKey: AZLOJBDNVRPULO-IHCBUJBPSA-N
• XLogP: 10.71
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.07
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (CID 157279169) is 1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.

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

The canonical SMILES for 1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is CC[C@]12CCC3C(CC=C4C=C(N5CCCC5)CC[C@@H]43)C1CC[C@@]21C=CCO1.CC[C@]12CCC3C(CCC4=CC(=O)CC[C@@H]43)C1CC[C@@]21C=CCO1.

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

The InChIKey is AZLOJBDNVRPULO-IHCBUJBPSA-N. The full InChI is InChI=1S/C26H37NO.C22H30O2/c1-2-25-13-10-22-21-9-7-20(27-15-3-4-16-27)18-19(21)6-8-23(22)24(25)11-14-26(25)12-5-17-28-26;1-2-21-11-8-18-17-7-5-16(23)14-15(17)4-6-19(18)20(21)9-12-22(21)10-3-13-24-22/h5-6,12,18,21-24H,2-4,7-11,13-17H2,1H3;3,10,14,17-20H,2,4-9,11-13H2,1H3/t21-,22?,23?,24?,25-,26-;17-,18?,19?,20?,21-,22-/m00/s1.

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

1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one has a molecular weight of 706.07 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is sourced from PubChem (CID 157279169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).