[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate

C33H52O8S — CID 58652890

IUPAC[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](OC)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OSOOO)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C33H52O8S/c1-18(2)19(3)11-12-20(4)23-14-15-24-22-13-16-26-31(6,7)29(39-42-41-40-36)25(35)17-32(26,8)27(22)28(37-10)30(33(23,24)9)38-21(5)34/h15,18,20,23,25-26,28-30,35-36H,3,11-14,16-17H2,1-2,4-10H3/t20-,23-,25-,26+,28-,29+,30+,32+,33-/m1/s1
InChIKeyFXSKTUXRRCAWPS-IFICFHJCSA-N
MW608.84 g/mol
LogP7.40
Rot. Bonds11

About [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate

[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 58652890) has the molecular formula C33H52O8S and a molecular weight of 608.84 g/mol. Its IUPAC name is [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID58652890
Molecular FormulaC33H52O8S
Molecular Weight608.84 g/mol
Exact Mass608.34
IUPAC Name[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](OC)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OSOOO)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C33H52O8S/c1-18(2)19(3)11-12-20(4)23-14-15-24-22-13-16-26-31(6,7)29(39-42-41-40-36)25(35)17-32(26,8)27(22)28(37-10)30(33(23,24)9)38-21(5)34/h15,18,20,23,25-26,28-30,35-36H,3,11-14,16-17H2,1-2,4-10H3/t20-,23-,25-,26+,28-,29+,30+,32+,33-/m1/s1
InChIKeyFXSKTUXRRCAWPS-IFICFHJCSA-N
XLogP7.40
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.84
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate?
The IUPAC name of [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate (CID 58652890) is [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate.
What is the SMILES notation for [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate?
The canonical SMILES for [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate is C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](OC)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OSOOO)C(C)(C)[C@@H]1CC3)C(C)C.
What is the InChIKey of [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate?
The InChIKey is FXSKTUXRRCAWPS-IFICFHJCSA-N. The full InChI is InChI=1S/C33H52O8S/c1-18(2)19(3)11-12-20(4)23-14-15-24-22-13-16-26-31(6,7)29(39-42-41-40-36)25(35)17-32(26,8)27(22)28(37-10)30(33(23,24)9)38-21(5)34/h15,18,20,23,25-26,28-30,35-36H,3,11-14,16-17H2,1-2,4-10H3/t20-,23-,25-,26+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate?
[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 608.84 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 58652890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).