(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one

C32H52O6 — CID 16732548

IUPAC(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H]1CC[C@@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@H](O)[C@H](C)/C=C/C=C\C(=O)O1
InChIInChI=1S/C32H52O6/c1-8-9-12-23(4)32(37)26(7)29-18-15-21(2)19-25(6)31(36)24(5)16-17-27(33)20-28(34)22(3)13-10-11-14-30(35)38-29/h8-14,16-17,21-29,31-34,36-37H,1,15,18-20H2,2-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22-,23+,24+,25+,26+,27-,28+,29-,31+,32+/m1/s1
InChIKeyMPDCSNXLEIKQJG-QETLXXPZSA-N
MW532.76 g/mol
LogP5.14
Rot. Bonds5

About (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one (PubChem CID 16732548) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one
PubChem CID16732548
Molecular FormulaC32H52O6
Molecular Weight532.76 g/mol
Exact Mass532.38
IUPAC Name(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H]1CC[C@@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@H](O)[C@H](C)/C=C/C=C\C(=O)O1
InChIInChI=1S/C32H52O6/c1-8-9-12-23(4)32(37)26(7)29-18-15-21(2)19-25(6)31(36)24(5)16-17-27(33)20-28(34)22(3)13-10-11-14-30(35)38-29/h8-14,16-17,21-29,31-34,36-37H,1,15,18-20H2,2-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22-,23+,24+,25+,26+,27-,28+,29-,31+,32+/m1/s1
InChIKeyMPDCSNXLEIKQJG-QETLXXPZSA-N
XLogP5.14
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 55.14
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 (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one?
The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one (CID 16732548) is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one?
The canonical SMILES for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one is C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H]1CC[C@@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@H](O)[C@H](C)/C=C/C=C\C(=O)O1.
What is the InChIKey of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one?
The InChIKey is MPDCSNXLEIKQJG-QETLXXPZSA-N. The full InChI is InChI=1S/C32H52O6/c1-8-9-12-23(4)32(37)26(7)29-18-15-21(2)19-25(6)31(36)24(5)16-17-27(33)20-28(34)22(3)13-10-11-14-30(35)38-29/h8-14,16-17,21-29,31-34,36-37H,1,15,18-20H2,2-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22-,23+,24+,25+,26+,27-,28+,29-,31+,32+/m1/s1.
What are the key properties of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one?
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one has a molecular weight of 532.76 g/mol, XLogP of 5.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one is sourced from PubChem (CID 16732548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).