(1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione

C19H28O8 — CID 134835168

IUPAC(1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione
SMILESCO[C@@]12CC[C@@H]3OC(=O)[C@@H]4C(=O)O[C@@H](C)CCC[C@@H](OC(C)(C)O1)[C@@]2(O)[C@@H]43
InChIInChI=1S/C19H28O8/c1-10-6-5-7-12-19(22)14-11(25-16(21)13(14)15(20)24-10)8-9-18(19,23-4)27-17(2,3)26-12/h10-14,22H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,18-,19+/m0/s1
InChIKeyBCZWGSYHVCYNIO-XCWFCYKJSA-N
MW384.43 g/mol
LogP1.28
Rot. Bonds1

About (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione

(1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione (PubChem CID 134835168) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione.

Molecular Properties

Compound Name(1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione
PubChem CID134835168
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name(1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione
SMILESCO[C@@]12CC[C@@H]3OC(=O)[C@@H]4C(=O)O[C@@H](C)CCC[C@@H](OC(C)(C)O1)[C@@]2(O)[C@@H]43
InChIInChI=1S/C19H28O8/c1-10-6-5-7-12-19(22)14-11(25-16(21)13(14)15(20)24-10)8-9-18(19,23-4)27-17(2,3)26-12/h10-14,22H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,18-,19+/m0/s1
InChIKeyBCZWGSYHVCYNIO-XCWFCYKJSA-N
XLogP1.28
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione?
The IUPAC name of (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione (CID 134835168) is (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione.
What is the SMILES notation for (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione?
The canonical SMILES for (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione is CO[C@@]12CC[C@@H]3OC(=O)[C@@H]4C(=O)O[C@@H](C)CCC[C@@H](OC(C)(C)O1)[C@@]2(O)[C@@H]43.
What is the InChIKey of (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione?
The InChIKey is BCZWGSYHVCYNIO-XCWFCYKJSA-N. The full InChI is InChI=1S/C19H28O8/c1-10-6-5-7-12-19(22)14-11(25-16(21)13(14)15(20)24-10)8-9-18(19,23-4)27-17(2,3)26-12/h10-14,22H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,18-,19+/m0/s1.
What are the key properties of (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione?
(1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione has a molecular weight of 384.43 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,11R,15S,18S,19S)-19-hydroxy-7-methoxy-9,9,15-trimethyl-3,8,10,16-tetraoxatetracyclo[9.6.2.04,18.07,19]nonadecane-2,17-dione is sourced from PubChem (CID 134835168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).