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

C33H48O4S — CID 56633228

IUPAC2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H48O4S/c1-23(22-38(34,35)26-9-5-4-6-10-26)28-14-15-29-27-13-12-24-21-25(37-31-11-7-8-20-36-31)16-18-32(24,2)30(27)17-19-33(28,29)3/h4-6,9-10,12,23,25,27-31H,7-8,11,13-22H2,1-3H3/t23-,25+,27+,28-,29+,30+,31?,32+,33-/m1/s1
InChIKeyAARIEFREDCSKTJ-YGGDRNLASA-N
MW540.81 g/mol
LogP7.59
Rot. Bonds6

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

2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane (PubChem CID 56633228) has the molecular formula C33H48O4S and a molecular weight of 540.81 g/mol. Its IUPAC name is 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
PubChem CID56633228
Molecular FormulaC33H48O4S
Molecular Weight540.81 g/mol
Exact Mass540.33
IUPAC Name2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H48O4S/c1-23(22-38(34,35)26-9-5-4-6-10-26)28-14-15-29-27-13-12-24-21-25(37-31-11-7-8-20-36-31)16-18-32(24,2)30(27)17-19-33(28,29)3/h4-6,9-10,12,23,25,27-31H,7-8,11,13-22H2,1-3H3/t23-,25+,27+,28-,29+,30+,31?,32+,33-/m1/s1
InChIKeyAARIEFREDCSKTJ-YGGDRNLASA-N
XLogP7.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The IUPAC name of 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane (CID 56633228) is 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane.
What is the SMILES notation for 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The canonical SMILES for 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane is C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The InChIKey is AARIEFREDCSKTJ-YGGDRNLASA-N. The full InChI is InChI=1S/C33H48O4S/c1-23(22-38(34,35)26-9-5-4-6-10-26)28-14-15-29-27-13-12-24-21-25(37-31-11-7-8-20-36-31)16-18-32(24,2)30(27)17-19-33(28,29)3/h4-6,9-10,12,23,25,27-31H,7-8,11,13-22H2,1-3H3/t23-,25+,27+,28-,29+,30+,31?,32+,33-/m1/s1.
What are the key properties of 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane has a molecular weight of 540.81 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane is sourced from PubChem (CID 56633228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).