[(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate

C64H80O18 — CID 158400636

IUPAC[(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
SMILESC=C[C@@]1(C)CC(=O)C2[C@]3(C)C(C[C@@H](O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1.C=C[C@@]1(C)CC(=O)C2[C@]3(C)C(C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](C)[C@H](CC(C)=O)[C@@H]3OC(=O)c1ccccc1
InChIInChI=1S/C33H42O8.C31H38O10/c1-9-31(7)17-23(36)26-32(8)24(16-25(40-20(4)35)33(26,39)29(31)38)30(5,6)19(3)22(15-18(2)34)27(32)41-28(37)21-13-11-10-12-14-21;1-8-29(6)15-19(34)23-30(7)20(14-21(35)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(39-16(2)32)25(30)41-26(36)18-12-10-9-11-13-18/h9-14,19,22,24-27,39H,1,15-17H2,2-8H3;8-13,20-25,35,38H,1,14-15H2,2-7H3/t19-,22+,24?,25-,26?,27+,31+,32+,33+;20?,21-,22+,23?,24-,25+,29+,30+,31+/m11/s1
InChIKeyGYBDYZRCJAYTCX-ZNNARZNBSA-N
MW1137.33 g/mol
LogP7.11
Rot. Bonds11

About [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate

[(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate (PubChem CID 158400636) has the molecular formula C64H80O18 and a molecular weight of 1137.33 g/mol. Its IUPAC name is [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
PubChem CID158400636
Molecular FormulaC64H80O18
Molecular Weight1137.33 g/mol
Exact Mass1136.53
IUPAC Name[(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
SMILESC=C[C@@]1(C)CC(=O)C2[C@]3(C)C(C[C@@H](O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1.C=C[C@@]1(C)CC(=O)C2[C@]3(C)C(C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](C)[C@H](CC(C)=O)[C@@H]3OC(=O)c1ccccc1
InChIInChI=1S/C33H42O8.C31H38O10/c1-9-31(7)17-23(36)26-32(8)24(16-25(40-20(4)35)33(26,39)29(31)38)30(5,6)19(3)22(15-18(2)34)27(32)41-28(37)21-13-11-10-12-14-21;1-8-29(6)15-19(34)23-30(7)20(14-21(35)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(39-16(2)32)25(30)41-26(36)18-12-10-9-11-13-18/h9-14,19,22,24-27,39H,1,15-17H2,2-8H3;8-13,20-25,35,38H,1,14-15H2,2-7H3/t19-,22+,24?,25-,26?,27+,31+,32+,33+;20?,21-,22+,23?,24-,25+,29+,30+,31+/m11/s1
InChIKeyGYBDYZRCJAYTCX-ZNNARZNBSA-N
XLogP7.11
TPSA277.54 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.33
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate?
The IUPAC name of [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate (CID 158400636) is [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate is C=C[C@@]1(C)CC(=O)C2[C@]3(C)C(C[C@@H](O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1.C=C[C@@]1(C)CC(=O)C2[C@]3(C)C(C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](C)[C@H](CC(C)=O)[C@@H]3OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate?
The InChIKey is GYBDYZRCJAYTCX-ZNNARZNBSA-N. The full InChI is InChI=1S/C33H42O8.C31H38O10/c1-9-31(7)17-23(36)26-32(8)24(16-25(40-20(4)35)33(26,39)29(31)38)30(5,6)19(3)22(15-18(2)34)27(32)41-28(37)21-13-11-10-12-14-21;1-8-29(6)15-19(34)23-30(7)20(14-21(35)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(39-16(2)32)25(30)41-26(36)18-12-10-9-11-13-18/h9-14,19,22,24-27,39H,1,15-17H2,2-8H3;8-13,20-25,35,38H,1,14-15H2,2-7H3/t19-,22+,24?,25-,26?,27+,31+,32+,33+;20?,21-,22+,23?,24-,25+,29+,30+,31+/m11/s1.
What are the key properties of [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate?
[(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate has a molecular weight of 1137.33 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,4aS,7R,8aR,9R)-9-acetyloxy-7-ethenyl-8a-hydroxy-1,1,2,4a,7-pentamethyl-5,8-dioxo-3-(2-oxopropyl)-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate;[(2S,3S,4R,4aS,7R,8aR,9R)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate is sourced from PubChem (CID 158400636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).