(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione

C32H40O8 — CID 139255310

IUPAC(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
SMILESC=C[C@H](O)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12
InChIInChI=1S/C32H40O8/c1-6-21(33)23-18(2)25(34)29(5)14-15-30-17-31(36)22(28(3,4)39-27(31)35)13-12-20(30)26(32(37,40-30)24(23)29)38-16-19-10-8-7-9-11-19/h6-12,18,21-24,26,33,36-37H,1,13-17H2,2-5H3/t18-,21-,22-,23+,24-,26-,29-,30-,31+,32-/m0/s1
InChIKeyCMOYHCKSYXMAMR-RLEVWZTHSA-N
MW552.66 g/mol
LogP3.23
Rot. Bonds5

About (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione

(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione (PubChem CID 139255310) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione.

Molecular Properties

Compound Name(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
PubChem CID139255310
Molecular FormulaC32H40O8
Molecular Weight552.66 g/mol
Exact Mass552.27
IUPAC Name(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
SMILESC=C[C@H](O)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12
InChIInChI=1S/C32H40O8/c1-6-21(33)23-18(2)25(34)29(5)14-15-30-17-31(36)22(28(3,4)39-27(31)35)13-12-20(30)26(32(37,40-30)24(23)29)38-16-19-10-8-7-9-11-19/h6-12,18,21-24,26,33,36-37H,1,13-17H2,2-5H3/t18-,21-,22-,23+,24-,26-,29-,30-,31+,32-/m0/s1
InChIKeyCMOYHCKSYXMAMR-RLEVWZTHSA-N
XLogP3.23
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The IUPAC name of (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione (CID 139255310) is (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione.
What is the SMILES notation for (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The canonical SMILES for (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione is C=C[C@H](O)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12.
What is the InChIKey of (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The InChIKey is CMOYHCKSYXMAMR-RLEVWZTHSA-N. The full InChI is InChI=1S/C32H40O8/c1-6-21(33)23-18(2)25(34)29(5)14-15-30-17-31(36)22(28(3,4)39-27(31)35)13-12-20(30)26(32(37,40-30)24(23)29)38-16-19-10-8-7-9-11-19/h6-12,18,21-24,26,33,36-37H,1,13-17H2,2-5H3/t18-,21-,22-,23+,24-,26-,29-,30-,31+,32-/m0/s1.
What are the key properties of (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
(1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione has a molecular weight of 552.66 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,11S,12S,13S,14S,15S,17S)-3,12-dihydroxy-14-[(1S)-1-hydroxyprop-2-enyl]-6,6,15,17-tetramethyl-11-phenylmethoxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione is sourced from PubChem (CID 139255310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).