(3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one

C46H58O5 — CID 158209542

About (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one

(3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one (PubChem CID 158209542) has the molecular formula C46H58O5 and a molecular weight of 690.96 g/mol. Its IUPAC name is (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one.

Molecular Properties

• Compound Name: (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
• PubChem CID: 158209542
• Molecular Formula: C46H58O5
• Molecular Weight: 690.96 g/mol
• Exact Mass: 690.43
• IUPAC Name: (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
• SMILES: CC[C@]12CCC3C(C=CC4=CC(=O)CC[C@@H]43)C1C1C[C@@H]1[C@@]2(O)/C=C\CO.CC[C@]12CCC3C(C=CC4=CC(=O)CC[C@@H]43)C1C1C[C@@H]1[C@@]21C=CCO1
• InChI: InChI=1S/C23H30O3.C23H28O2/c1-2-22-10-8-17-16-7-5-15(25)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22,26)9-3-11-24;1-2-22-10-8-17-16-7-5-15(24)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-25-23/h3-4,6,9,12,16-21,24,26H,2,5,7-8,10-11,13H2,1H3;3-4,6,9,12,16-21H,2,5,7-8,10-11,13H2,1H3/b9-3-;/t2*16-,17?,18?,19?,20-,21?,22-,23-/m00/s1
• InChIKey: GBXCXKICLBGXBN-LRTKNHQLSA-N
• XLogP: 7.91
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.96
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
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 (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one?

The IUPAC name of (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one (CID 158209542) is (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one.

What is the SMILES notation for (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one?

The canonical SMILES for (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one is CC[C@]12CCC3C(C=CC4=CC(=O)CC[C@@H]43)C1C1C[C@@H]1[C@@]2(O)/C=C\CO.CC[C@]12CCC3C(C=CC4=CC(=O)CC[C@@H]43)C1C1C[C@@H]1[C@@]21C=CCO1.

What is the InChIKey of (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one?

The InChIKey is GBXCXKICLBGXBN-LRTKNHQLSA-N. The full InChI is InChI=1S/C23H30O3.C23H28O2/c1-2-22-10-8-17-16-7-5-15(25)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22,26)9-3-11-24;1-2-22-10-8-17-16-7-5-15(24)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-25-23/h3-4,6,9,12,16-21,24,26H,2,5,7-8,10-11,13H2,1H3;3-4,6,9,12,16-21H,2,5,7-8,10-11,13H2,1H3/b9-3-;/t2*16-,17?,18?,19?,20-,21?,22-,23-/m00/s1.

What are the key properties of (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one?

(3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one has a molecular weight of 690.96 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one is sourced from PubChem (CID 158209542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).