(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one

C18H28O7 — CID 58971253

IUPAC(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
SMILESC[C@@H]1[C@H]2[C@@H]3OC(=O)[C@@]4(C)OC(C)(C)O[C@@H](C[C@](C)(O)[C@H]2C[C@@H]1O)[C@@]34O
InChIInChI=1S/C18H28O7/c1-8-10(19)6-9-12(8)13-18(22)11(7-16(9,4)21)24-15(2,3)25-17(18,5)14(20)23-13/h8-13,19,21-22H,6-7H2,1-5H3/t8-,9-,10-,11-,12+,13-,16-,17+,18+/m0/s1
InChIKeyDBPXXRLHCUOQKL-XVZUNPEHSA-N
MW356.42 g/mol
LogP0.34
Rot. Bonds

About (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one

(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one (PubChem CID 58971253) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one.

Molecular Properties

Compound Name(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
PubChem CID58971253
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
SMILESC[C@@H]1[C@H]2[C@@H]3OC(=O)[C@@]4(C)OC(C)(C)O[C@@H](C[C@](C)(O)[C@H]2C[C@@H]1O)[C@@]34O
InChIInChI=1S/C18H28O7/c1-8-10(19)6-9-12(8)13-18(22)11(7-16(9,4)21)24-15(2,3)25-17(18,5)14(20)23-13/h8-13,19,21-22H,6-7H2,1-5H3/t8-,9-,10-,11-,12+,13-,16-,17+,18+/m0/s1
InChIKeyDBPXXRLHCUOQKL-XVZUNPEHSA-N
XLogP0.34
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one?
The IUPAC name of (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one (CID 58971253) is (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one.
What is the SMILES notation for (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one?
The canonical SMILES for (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one is C[C@@H]1[C@H]2[C@@H]3OC(=O)[C@@]4(C)OC(C)(C)O[C@@H](C[C@](C)(O)[C@H]2C[C@@H]1O)[C@@]34O.
What is the InChIKey of (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one?
The InChIKey is DBPXXRLHCUOQKL-XVZUNPEHSA-N. The full InChI is InChI=1S/C18H28O7/c1-8-10(19)6-9-12(8)13-18(22)11(7-16(9,4)21)24-15(2,3)25-17(18,5)14(20)23-13/h8-13,19,21-22H,6-7H2,1-5H3/t8-,9-,10-,11-,12+,13-,16-,17+,18+/m0/s1.
What are the key properties of (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one?
(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one has a molecular weight of 356.42 g/mol, XLogP of 0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one is sourced from PubChem (CID 58971253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).