(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

C30H40O6 — CID 146682376

IUPAC(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC1(C)OC(=O)C=CC2=CC3=C(CC[C@H]21)[C@]1(C)[C@@H](O)CC([C@@H]2C[C@@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@@]1(C)CC3
InChIInChI=1S/C30H40O6/c1-27(2)20-7-8-21-17(12-16(20)6-9-25(32)36-27)10-11-28(3)22(15-24(31)29(21,28)4)19-13-18-14-23(19)35-26(33)30(18,5)34/h6,9,12,18-20,22-24,31,34H,7-8,10-11,13-15H2,1-5H3/t18-,19+,20-,22?,23-,24+,28-,29-,30-/m1/s1
InChIKeyZEAHJLBPUIFXLS-LFQWTJFBSA-N
MW496.64 g/mol
LogP4.40
Rot. Bonds1

About (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (PubChem CID 146682376) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.

Molecular Properties

Compound Name(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
PubChem CID146682376
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC1(C)OC(=O)C=CC2=CC3=C(CC[C@H]21)[C@]1(C)[C@@H](O)CC([C@@H]2C[C@@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@@]1(C)CC3
InChIInChI=1S/C30H40O6/c1-27(2)20-7-8-21-17(12-16(20)6-9-25(32)36-27)10-11-28(3)22(15-24(31)29(21,28)4)19-13-18-14-23(19)35-26(33)30(18,5)34/h6,9,12,18-20,22-24,31,34H,7-8,10-11,13-15H2,1-5H3/t18-,19+,20-,22?,23-,24+,28-,29-,30-/m1/s1
InChIKeyZEAHJLBPUIFXLS-LFQWTJFBSA-N
XLogP4.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The IUPAC name of (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (CID 146682376) is (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.
What is the SMILES notation for (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The canonical SMILES for (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is CC1(C)OC(=O)C=CC2=CC3=C(CC[C@H]21)[C@]1(C)[C@@H](O)CC([C@@H]2C[C@@H]4C[C@H]2OC(=O)[C@]4(C)O)[C@@]1(C)CC3.
What is the InChIKey of (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The InChIKey is ZEAHJLBPUIFXLS-LFQWTJFBSA-N. The full InChI is InChI=1S/C30H40O6/c1-27(2)20-7-8-21-17(12-16(20)6-9-25(32)36-27)10-11-28(3)22(15-24(31)29(21,28)4)19-13-18-14-23(19)35-26(33)30(18,5)34/h6,9,12,18-20,22-24,31,34H,7-8,10-11,13-15H2,1-5H3/t18-,19+,20-,22?,23-,24+,28-,29-,30-/m1/s1.
What are the key properties of (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one has a molecular weight of 496.64 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is sourced from PubChem (CID 146682376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).