[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H38O4S — CID 11294631

IUPAC[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](S(=O)c5ccccc5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H38O4S/c1-18(30)27-26(34(32)22-8-6-5-7-9-22)17-25-23-11-10-20-16-21(33-19(2)31)12-14-28(20,3)24(23)13-15-29(25,27)4/h5-10,21,23-27H,11-17H2,1-4H3/t21-,23+,24-,25-,26+,27-,28-,29-,34?/m0/s1
InChIKeyQUWJBSXIRSTNEZ-UZFFUSIISA-N
MW482.69 g/mol
LogP5.87
Rot. Bonds4

About [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11294631) has the molecular formula C29H38O4S and a molecular weight of 482.69 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11294631
Molecular FormulaC29H38O4S
Molecular Weight482.69 g/mol
Exact Mass482.25
IUPAC Name[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](S(=O)c5ccccc5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H38O4S/c1-18(30)27-26(34(32)22-8-6-5-7-9-22)17-25-23-11-10-20-16-21(33-19(2)31)12-14-28(20,3)24(23)13-15-29(25,27)4/h5-10,21,23-27H,11-17H2,1-4H3/t21-,23+,24-,25-,26+,27-,28-,29-,34?/m0/s1
InChIKeyQUWJBSXIRSTNEZ-UZFFUSIISA-N
XLogP5.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11294631) is [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](S(=O)c5ccccc5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is QUWJBSXIRSTNEZ-UZFFUSIISA-N. The full InChI is InChI=1S/C29H38O4S/c1-18(30)27-26(34(32)22-8-6-5-7-9-22)17-25-23-11-10-20-16-21(33-19(2)31)12-14-28(20,3)24(23)13-15-29(25,27)4/h5-10,21,23-27H,11-17H2,1-4H3/t21-,23+,24-,25-,26+,27-,28-,29-,34?/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 482.69 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11294631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).