(1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone

About (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone

(1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone (PubChem CID 90264483) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone.

Molecular Properties

Compound Name	(1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
PubChem CID	90264483
Molecular Formula	C28H32O10
Molecular Weight	528.55 g/mol
Exact Mass	528.20
IUPAC Name	(1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
SMILES	CO[C@]12O[C@@]34C(C1=O)[C@@]1(C)CC(=O)O[C@H](C1)[C@]3(C)OC(=O)[C@]4(O)CCC1C2C(O)C=C2CC=CC(=O)[C@@]21C
InChI	InChI=1S/C28H32O10/c1-23-11-17(36-18(31)12-23)25(3)28-20(23)21(32)27(35-4,38-28)19-14(8-9-26(28,34)22(33)37-25)24(2)13(10-15(19)29)6-5-7-16(24)30/h5,7,10,14-15,17,19-20,29,34H,6,8-9,11-12H2,1-4H3/t14?,15?,17-,19?,20?,23-,24+,25+,26-,27-,28+/m1/s1
InChIKey	XXFMFXNUPDRWMN-FONIEQHQSA-N
XLogP	0.92
TPSA	145.66 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	1
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone?

The IUPAC name of (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone (CID 90264483) is (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone.

What is the SMILES notation for (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone?

The canonical SMILES for (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone is CO[C@]12O[C@@]34C(C1=O)[C@@]1(C)CC(=O)O[C@H](C1)[C@]3(C)OC(=O)[C@]4(O)CCC1C2C(O)C=C2CC=CC(=O)[C@@]21C.

What is the InChIKey of (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone?

The InChIKey is XXFMFXNUPDRWMN-FONIEQHQSA-N. The full InChI is InChI=1S/C28H32O10/c1-23-11-17(36-18(31)12-23)25(3)28-20(23)21(32)27(35-4,38-28)19-14(8-9-26(28,34)22(33)37-25)24(2)13(10-15(19)29)6-5-7-16(24)30/h5,7,10,14-15,17,19-20,29,34H,6,8-9,11-12H2,1-4H3/t14?,15?,17-,19?,20?,23-,24+,25+,26-,27-,28+/m1/s1.

What are the key properties of (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone?

(1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone has a molecular weight of 528.55 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R,7S,14R,18S,21S,22R)-7,18-dihydroxy-5-methoxy-1,14,21-trimethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone is sourced from PubChem (CID 90264483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).