(1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one

C26H34O6S — CID 101151423

IUPAC(1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one
SMILESCOC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@]34OC(=O)[C@@]3(CC[C@H]4S(=O)(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C26H34O6S/c1-15(2)18-10-9-16(14-30-3)21-19-13-26-20(33(28,29)17-7-5-4-6-8-17)11-12-25(26,24(27)32-26)23(31-19)22(18)21/h4-8,15-16,18-23H,9-14H2,1-3H3/t16-,18-,19-,20-,21-,22-,23-,25-,26+/m1/s1
InChIKeyLSQQMRWCXKRLML-YXRXUGDOSA-N
MW474.62 g/mol
LogP3.64
Rot. Bonds5

About (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one

(1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one (PubChem CID 101151423) has the molecular formula C26H34O6S and a molecular weight of 474.62 g/mol. Its IUPAC name is (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one.

Molecular Properties

Compound Name(1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one
PubChem CID101151423
Molecular FormulaC26H34O6S
Molecular Weight474.62 g/mol
Exact Mass474.21
IUPAC Name(1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one
SMILESCOC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@]34OC(=O)[C@@]3(CC[C@H]4S(=O)(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C26H34O6S/c1-15(2)18-10-9-16(14-30-3)21-19-13-26-20(33(28,29)17-7-5-4-6-8-17)11-12-25(26,24(27)32-26)23(31-19)22(18)21/h4-8,15-16,18-23H,9-14H2,1-3H3/t16-,18-,19-,20-,21-,22-,23-,25-,26+/m1/s1
InChIKeyLSQQMRWCXKRLML-YXRXUGDOSA-N
XLogP3.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one with MolForge

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Related Compounds

(1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylic acid
CID 11202690
(1R,2S,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-6-hydroxy-10-(methoxymethyl)-13-propan-2-yl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadecane-2-carboxylic acid
CID 11329362
methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate
CID 101151422

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one?
The IUPAC name of (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one (CID 101151423) is (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one.
What is the SMILES notation for (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one?
The canonical SMILES for (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one is COC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@]34OC(=O)[C@@]3(CC[C@H]4S(=O)(=O)c3ccccc3)[C@@H]2O1.
What is the InChIKey of (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one?
The InChIKey is LSQQMRWCXKRLML-YXRXUGDOSA-N. The full InChI is InChI=1S/C26H34O6S/c1-15(2)18-10-9-16(14-30-3)21-19-13-26-20(33(28,29)17-7-5-4-6-8-17)11-12-25(26,24(27)32-26)23(31-19)22(18)21/h4-8,15-16,18-23H,9-14H2,1-3H3/t16-,18-,19-,20-,21-,22-,23-,25-,26+/m1/s1.
What are the key properties of (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one?
(1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one has a molecular weight of 474.62 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one is sourced from PubChem (CID 101151423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).