[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate

C48H72O9S — CID 18601514

IUPAC[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate
SMILESCC(=O)OC(C([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C5CCCCO5)C[C@H](C5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C48H72O9S/c1-30(42(58(51,52)33-16-10-9-11-17-33)41(55-31(2)49)43-44(3,4)57-45(5,6)56-43)35-22-23-36-34-21-20-32-28-48(50,40-19-13-15-27-54-40)29-38(39-18-12-14-26-53-39)47(32,8)37(34)24-25-46(35,36)7/h9-11,16-17,20,30,34-43,50H,12-15,18-19,21-29H2,1-8H3/t30-,34-,35+,36-,37-,38+,39?,40?,41?,42?,43+,46+,47-,48-/m0/s1
InChIKeyBLBQEFIJCDHRFM-ZHWOSFFYSA-N
MW825.16 g/mol
LogP9.00
Rot. Bonds9

About [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate

[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate (PubChem CID 18601514) has the molecular formula C48H72O9S and a molecular weight of 825.16 g/mol. Its IUPAC name is [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate.

Molecular Properties

Compound Name[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate
PubChem CID18601514
Molecular FormulaC48H72O9S
Molecular Weight825.16 g/mol
Exact Mass824.49
IUPAC Name[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate
SMILESCC(=O)OC(C([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C5CCCCO5)C[C@H](C5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C48H72O9S/c1-30(42(58(51,52)33-16-10-9-11-17-33)41(55-31(2)49)43-44(3,4)57-45(5,6)56-43)35-22-23-36-34-21-20-32-28-48(50,40-19-13-15-27-54-40)29-38(39-18-12-14-26-53-39)47(32,8)37(34)24-25-46(35,36)7/h9-11,16-17,20,30,34-43,50H,12-15,18-19,21-29H2,1-8H3/t30-,34-,35+,36-,37-,38+,39?,40?,41?,42?,43+,46+,47-,48-/m0/s1
InChIKeyBLBQEFIJCDHRFM-ZHWOSFFYSA-N
XLogP9.00
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.16
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate?
The IUPAC name of [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate (CID 18601514) is [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate.
What is the SMILES notation for [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate?
The canonical SMILES for [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate is CC(=O)OC(C([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C5CCCCO5)C[C@H](C5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate?
The InChIKey is BLBQEFIJCDHRFM-ZHWOSFFYSA-N. The full InChI is InChI=1S/C48H72O9S/c1-30(42(58(51,52)33-16-10-9-11-17-33)41(55-31(2)49)43-44(3,4)57-45(5,6)56-43)35-22-23-36-34-21-20-32-28-48(50,40-19-13-15-27-54-40)29-38(39-18-12-14-26-53-39)47(32,8)37(34)24-25-46(35,36)7/h9-11,16-17,20,30,34-43,50H,12-15,18-19,21-29H2,1-8H3/t30-,34-,35+,36-,37-,38+,39?,40?,41?,42?,43+,46+,47-,48-/m0/s1.
What are the key properties of [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate?
[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate has a molecular weight of 825.16 g/mol, XLogP of 9.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(benzenesulfonyl)-3-[(1S,3R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate is sourced from PubChem (CID 18601514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).