[(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C22H33ClO3S — CID 59748883

IUPAC[(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC1CC2=C[C@@H](S)CC[C@]2(C)C2CC[C@@]3(C)C(C[C@@H](Cl)C3OC(C)=O)C12
InChIInChI=1S/C22H33ClO3S/c1-12(24)26-20-17(23)11-16-19-15(6-8-22(16,20)3)21(2)7-5-14(27)9-13(21)10-18(19)25-4/h9,14-20,27H,5-8,10-11H2,1-4H3/t14-,15?,16?,17+,18?,19?,20?,21-,22-/m0/s1
InChIKeyZJTROVCRQQDAPP-LBEAMAASSA-N
MW413.02 g/mol
LogP5.02
Rot. Bonds2

About [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 59748883) has the molecular formula C22H33ClO3S and a molecular weight of 413.02 g/mol. Its IUPAC name is [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID59748883
Molecular FormulaC22H33ClO3S
Molecular Weight413.02 g/mol
Exact Mass412.18
IUPAC Name[(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC1CC2=C[C@@H](S)CC[C@]2(C)C2CC[C@@]3(C)C(C[C@@H](Cl)C3OC(C)=O)C12
InChIInChI=1S/C22H33ClO3S/c1-12(24)26-20-17(23)11-16-19-15(6-8-22(16,20)3)21(2)7-5-14(27)9-13(21)10-18(19)25-4/h9,14-20,27H,5-8,10-11H2,1-4H3/t14-,15?,16?,17+,18?,19?,20?,21-,22-/m0/s1
InChIKeyZJTROVCRQQDAPP-LBEAMAASSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.02
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69043656
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
(17-acetyl-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541144
[(3S,8S,9S,10R,13S,14S)-7,17-diformyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 175581917
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45092585
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 158333234
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-nitroso-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91217040

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 59748883) is [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is COC1CC2=C[C@@H](S)CC[C@]2(C)C2CC[C@@]3(C)C(C[C@@H](Cl)C3OC(C)=O)C12.
What is the InChIKey of [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is ZJTROVCRQQDAPP-LBEAMAASSA-N. The full InChI is InChI=1S/C22H33ClO3S/c1-12(24)26-20-17(23)11-16-19-15(6-8-22(16,20)3)21(2)7-5-14(27)9-13(21)10-18(19)25-4/h9,14-20,27H,5-8,10-11H2,1-4H3/t14-,15?,16?,17+,18?,19?,20?,21-,22-/m0/s1.
What are the key properties of [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 413.02 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,10R,13S,16R)-16-chloro-7-methoxy-10,13-dimethyl-3-sulfanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 59748883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).