(7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one

C32H56O6 — CID 44593442

IUPAC(7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)CCCC[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C32H56O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h8-9,12,16-17,21-29,31-35,37H,1,10-11,13-15,18-20H2,2-7H3/b12-9-,17-16-/t21-,22+,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1
InChIKeyCGKMUUOQJQHJIM-UYODHANHSA-N
MW536.79 g/mol
LogP5.59
Rot. Bonds3

About (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one

(7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one (PubChem CID 44593442) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one.

Molecular Properties

Compound Name(7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one
PubChem CID44593442
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name(7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)CCCC[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C32H56O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h8-9,12,16-17,21-29,31-35,37H,1,10-11,13-15,18-20H2,2-7H3/b12-9-,17-16-/t21-,22+,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1
InChIKeyCGKMUUOQJQHJIM-UYODHANHSA-N
XLogP5.59
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one?
The IUPAC name of (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one (CID 44593442) is (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one.
What is the SMILES notation for (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one?
The canonical SMILES for (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one is C=C/C=C\[C@H](C)[C@@H]1OC(=O)CCCC[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C.
What is the InChIKey of (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one?
The InChIKey is CGKMUUOQJQHJIM-UYODHANHSA-N. The full InChI is InChI=1S/C32H56O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h8-9,12,16-17,21-29,31-35,37H,1,10-11,13-15,18-20H2,2-7H3/b12-9-,17-16-/t21-,22+,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1.
What are the key properties of (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one?
(7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one has a molecular weight of 536.79 g/mol, XLogP of 5.59, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one is sourced from PubChem (CID 44593442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).