(1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol

C21H32O7 — CID 56673381

IUPAC(1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
SMILESC=C1[C@@H](O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC
InChIInChI=1S/C21H32O7/c1-9-10-8-11(22)12-19-7-5-6-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(12,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15+,16-,17-,19-,20-,21+/m0/s1
InChIKeyMQFOWMSWYZXMPL-OZJHOVKHSA-N
MW396.48 g/mol
LogP0.14
Rot. Bonds1

About (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol

(1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol (PubChem CID 56673381) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol.

Molecular Properties

Compound Name(1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
PubChem CID56673381
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
SMILESC=C1[C@@H](O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC
InChIInChI=1S/C21H32O7/c1-9-10-8-11(22)12-19-7-5-6-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(12,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15+,16-,17-,19-,20-,21+/m0/s1
InChIKeyMQFOWMSWYZXMPL-OZJHOVKHSA-N
XLogP0.14
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol with MolForge

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Related Compounds

12,12-dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
CID 163033255
(1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 56683362
(1R,2S,5S,8R,9S,10S,11R,15S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 102588467
16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 73023947
(1R,2R,3S,5S,8R,9S,11S,13S,14S,15R)-3,13,14-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 163094566
(1R,2R,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 6410789
(1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 46883404
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 20704706
[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610560
(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
CID 11800302
(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 140500380
(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol?
The IUPAC name of (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol (CID 56673381) is (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol.
What is the SMILES notation for (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol?
The canonical SMILES for (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol is C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC.
What is the InChIKey of (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol?
The InChIKey is MQFOWMSWYZXMPL-OZJHOVKHSA-N. The full InChI is InChI=1S/C21H32O7/c1-9-10-8-11(22)12-19-7-5-6-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(12,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15+,16-,17-,19-,20-,21+/m0/s1.
What are the key properties of (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol?
(1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol has a molecular weight of 396.48 g/mol, XLogP of 0.14, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol is sourced from PubChem (CID 56673381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).