(10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol

C28H30O6S2 — CID 90487320

IUPAC(10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol
SMILESO=S(=O)(CCC1C2C3C4C5C6CC(S(=O)(=O)c7ccccc7)(C(C63)[C@@H]2O)C5[C@@H](O)C14)c1ccccc1
InChIInChI=1S/C28H30O6S2/c29-26-20-16(11-12-35(31,32)14-7-3-1-4-8-14)21-23-19-17-13-28(25(19)27(21)30,24(26)18(17)22(20)23)36(33,34)15-9-5-2-6-10-15/h1-10,16-27,29-30H,11-13H2/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27+,28?
InChIKeyVFTFSFIFDJMSPC-CBBATBEYSA-N
MW526.68 g/mol
LogP2.42
Rot. Bonds6

About (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol

(10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol (PubChem CID 90487320) has the molecular formula C28H30O6S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol.

Molecular Properties

Compound Name(10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol
PubChem CID90487320
Molecular FormulaC28H30O6S2
Molecular Weight526.68 g/mol
Exact Mass526.15
IUPAC Name(10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol
SMILESO=S(=O)(CCC1C2C3C4C5C6CC(S(=O)(=O)c7ccccc7)(C(C63)[C@@H]2O)C5[C@@H](O)C14)c1ccccc1
InChIInChI=1S/C28H30O6S2/c29-26-20-16(11-12-35(31,32)14-7-3-1-4-8-14)21-23-19-17-13-28(25(19)27(21)30,24(26)18(17)22(20)23)36(33,34)15-9-5-2-6-10-15/h1-10,16-27,29-30H,11-13H2/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27+,28?
InChIKeyVFTFSFIFDJMSPC-CBBATBEYSA-N
XLogP2.42
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol with MolForge

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Related Compounds

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CID 98557348
(1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane
CID 124921963
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Frequently Asked Questions

What is the IUPAC name of (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol?
The IUPAC name of (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol (CID 90487320) is (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol.
What is the SMILES notation for (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol?
The canonical SMILES for (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol is O=S(=O)(CCC1C2C3C4C5C6CC(S(=O)(=O)c7ccccc7)(C(C63)[C@@H]2O)C5[C@@H](O)C14)c1ccccc1.
What is the InChIKey of (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol?
The InChIKey is VFTFSFIFDJMSPC-CBBATBEYSA-N. The full InChI is InChI=1S/C28H30O6S2/c29-26-20-16(11-12-35(31,32)14-7-3-1-4-8-14)21-23-19-17-13-28(25(19)27(21)30,24(26)18(17)22(20)23)36(33,34)15-9-5-2-6-10-15/h1-10,16-27,29-30H,11-13H2/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27+,28?.
What are the key properties of (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol?
(10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol has a molecular weight of 526.68 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14R)-8-(benzenesulfonyl)-12-[2-(benzenesulfonyl)ethyl]hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane-10,14-diol is sourced from PubChem (CID 90487320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).