(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C36H56O7 — CID 45379097

IUPAC(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)/C=C(\C)C2=C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C36H56O7/c1-21(2)34-28(9)31(40-11)20-30(42-34)24(5)19-27(8)35-29(39-10)15-13-14-22(3)16-25(6)33(37)26(7)17-23(4)18-32(41-12)36(38)43-35/h13-15,17-21,25-29,31,33-35,37H,16H2,1-12H3/b15-13+,22-14+,23-17+,24-19+,32-18-/t25-,26+,27-,28-,29-,31+,33-,34+,35+/m0/s1
InChIKeyZBAPIHITXYXTNC-KKQOZKPSSA-N
MW600.84 g/mol
LogP7.10
Rot. Bonds7

About (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 45379097) has the molecular formula C36H56O7 and a molecular weight of 600.84 g/mol. Its IUPAC name is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID45379097
Molecular FormulaC36H56O7
Molecular Weight600.84 g/mol
Exact Mass600.40
IUPAC Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)/C=C(\C)C2=C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C36H56O7/c1-21(2)34-28(9)31(40-11)20-30(42-34)24(5)19-27(8)35-29(39-10)15-13-14-22(3)16-25(6)33(37)26(7)17-23(4)18-32(41-12)36(38)43-35/h13-15,17-21,25-29,31,33-35,37H,16H2,1-12H3/b15-13+,22-14+,23-17+,24-19+,32-18-/t25-,26+,27-,28-,29-,31+,33-,34+,35+/m0/s1
InChIKeyZBAPIHITXYXTNC-KKQOZKPSSA-N
XLogP7.10
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 45379097) is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)/C=C(\C)C2=C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O2)OC1=O.
What is the InChIKey of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is ZBAPIHITXYXTNC-KKQOZKPSSA-N. The full InChI is InChI=1S/C36H56O7/c1-21(2)34-28(9)31(40-11)20-30(42-34)24(5)19-27(8)35-29(39-10)15-13-14-22(3)16-25(6)33(37)26(7)17-23(4)18-32(41-12)36(38)43-35/h13-15,17-21,25-29,31,33-35,37H,16H2,1-12H3/b15-13+,22-14+,23-17+,24-19+,32-18-/t25-,26+,27-,28-,29-,31+,33-,34+,35+/m0/s1.
What are the key properties of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 600.84 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-3,15-dimethoxy-16-[(E,2S)-4-[(2R,3S,4S)-4-methoxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]pent-3-en-2-yl]-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 45379097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).