(4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C30H56O7 — CID 145467895

IUPAC(4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCCCC(C)[C@H](C)C(C)C[C@@H](C)O[C@H]1CCC(OC)C[C@@H](C)C(=O)C(C)C(O)[C@](C)(O)COC(=O)C1C
InChIInChI=1S/C30H56O7/c1-11-12-18(2)22(6)19(3)15-21(5)37-26-14-13-25(35-10)16-20(4)27(31)24(8)28(32)30(9,34)17-36-29(33)23(26)7/h18-26,28,32,34H,11-17H2,1-10H3/t18?,19?,20-,21-,22+,23?,24?,25?,26+,28?,30-/m1/s1
InChIKeyOJPKBKKZDYOMCK-PZWQFRFESA-N
MW528.77 g/mol
LogP5.19
Rot. Bonds9

About (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 145467895) has the molecular formula C30H56O7 and a molecular weight of 528.77 g/mol. Its IUPAC name is (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione
PubChem CID145467895
Molecular FormulaC30H56O7
Molecular Weight528.77 g/mol
Exact Mass528.40
IUPAC Name(4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCCCC(C)[C@H](C)C(C)C[C@@H](C)O[C@H]1CCC(OC)C[C@@H](C)C(=O)C(C)C(O)[C@](C)(O)COC(=O)C1C
InChIInChI=1S/C30H56O7/c1-11-12-18(2)22(6)19(3)15-21(5)37-26-14-13-25(35-10)16-20(4)27(31)24(8)28(32)30(9,34)17-36-29(33)23(26)7/h18-26,28,32,34H,11-17H2,1-10H3/t18?,19?,20-,21-,22+,23?,24?,25?,26+,28?,30-/m1/s1
InChIKeyOJPKBKKZDYOMCK-PZWQFRFESA-N
XLogP5.19
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 145467895) is (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione is CCCC(C)[C@H](C)C(C)C[C@@H](C)O[C@H]1CCC(OC)C[C@@H](C)C(=O)C(C)C(O)[C@](C)(O)COC(=O)C1C.
What is the InChIKey of (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The InChIKey is OJPKBKKZDYOMCK-PZWQFRFESA-N. The full InChI is InChI=1S/C30H56O7/c1-11-12-18(2)22(6)19(3)15-21(5)37-26-14-13-25(35-10)16-20(4)27(31)24(8)28(32)30(9,34)17-36-29(33)23(26)7/h18-26,28,32,34H,11-17H2,1-10H3/t18?,19?,20-,21-,22+,23?,24?,25?,26+,28?,30-/m1/s1.
What are the key properties of (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
(4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 528.77 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 145467895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).