(3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

C60H100O15 — CID 159935164

About (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

(3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one (PubChem CID 159935164) has the molecular formula C60H100O15 and a molecular weight of 1061.44 g/mol. Its IUPAC name is (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one.

Molecular Properties

• Compound Name: (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
• PubChem CID: 159935164
• Molecular Formula: C60H100O15
• Molecular Weight: 1061.44 g/mol
• Exact Mass: 1060.71
• IUPAC Name: (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
• SMILES: C.C.CCC(/C=C(/C)[C@@H]1C[C@@H](C)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](OCOC)[C@H](OCOC)C(=O)O1)CC.CC[C@H](/C=C(/C)[C@@H]1C[C@@H](O)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](O)[C@H](OCOC)C(=O)O1)CO
• InChI: InChI=1S/C31H50O7.C27H42O8.2CH4/c1-9-23(10-2)16-22(4)26-14-21(3)15-28(32)31(5,6)25-13-11-12-24(17-25)18-27(36-19-34-7)29(30(33)38-26)37-20-35-8;1-6-18(15-28)10-17(2)23-13-21(29)14-24(31)27(3,4)20-9-7-8-19(11-20)12-22(30)25(26(32)35-23)34-16-33-5;;/h11-13,16-17,21,23,26-29,32H,9-10,14-15,18-20H2,1-8H3;7-11,18,21-25,28-31H,6,12-16H2,1-5H3;2*1H4/b22-16-;17-10-;;/t21-,26+,27-,28+,29+;18-,21-,22-,23+,24+,25+;;/m11../s1
• InChIKey: OADQINZUZIDBPT-ZVMIWHTKSA-N
• XLogP: 9.09
• TPSA: 209.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.44
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?

The IUPAC name of (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one (CID 159935164) is (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one.

What is the SMILES notation for (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?

The canonical SMILES for (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one is C.C.CCC(/C=C(/C)[C@@H]1C[C@@H](C)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](OCOC)[C@H](OCOC)C(=O)O1)CC.CC[C@H](/C=C(/C)[C@@H]1C[C@@H](O)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](O)[C@H](OCOC)C(=O)O1)CO.

What is the InChIKey of (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?

The InChIKey is OADQINZUZIDBPT-ZVMIWHTKSA-N. The full InChI is InChI=1S/C31H50O7.C27H42O8.2CH4/c1-9-23(10-2)16-22(4)26-14-21(3)15-28(32)31(5,6)25-13-11-12-24(17-25)18-27(36-19-34-7)29(30(33)38-26)37-20-35-8;1-6-18(15-28)10-17(2)23-13-21(29)14-24(31)27(3,4)20-9-7-8-19(11-20)12-22(30)25(26(32)35-23)34-16-33-5;;/h11-13,16-17,21,23,26-29,32H,9-10,14-15,18-20H2,1-8H3;7-11,18,21-25,28-31H,6,12-16H2,1-5H3;2*1H4/b22-16-;17-10-;;/t21-,26+,27-,28+,29+;18-,21-,22-,23+,24+,25+;;/m11../s1.

What are the key properties of (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?

(3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one has a molecular weight of 1061.44 g/mol, XLogP of 9.09, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one is sourced from PubChem (CID 159935164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).