(1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one

C27H34O7 — CID 162972978

IUPAC(1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one
SMILESC[C@H]1[C@H]([C@@H]2O[C@]34C[C@H]5[C@@H](C[C@@H](O)C6=CC=CC(=O)[C@@]65C)[C@@H]5C[C@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)OC(=O)[C@@H]1C
InChIInChI=1S/C27H34O7/c1-11-12(2)24(30)32-22(11)23-26(4,31)21-18-9-14-13-8-17(28)15-6-5-7-19(29)25(15,3)16(13)10-27(33-18,34-23)20(14)21/h5-7,11-14,16-18,20-23,28,31H,8-10H2,1-4H3/t11-,12-,13+,14+,16+,17-,18+,20-,21+,22-,23+,25+,26-,27+/m1/s1
InChIKeyGNNMCSRZHQSNEB-CRFZWCTQSA-N
MW470.56 g/mol
LogP2.15
Rot. Bonds1

About (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one

(1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one (PubChem CID 162972978) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one.

Molecular Properties

Compound Name(1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one
PubChem CID162972978
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name(1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one
SMILESC[C@H]1[C@H]([C@@H]2O[C@]34C[C@H]5[C@@H](C[C@@H](O)C6=CC=CC(=O)[C@@]65C)[C@@H]5C[C@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)OC(=O)[C@@H]1C
InChIInChI=1S/C27H34O7/c1-11-12(2)24(30)32-22(11)23-26(4,31)21-18-9-14-13-8-17(28)15-6-5-7-19(29)25(15,3)16(13)10-27(33-18,34-23)20(14)21/h5-7,11-14,16-18,20-23,28,31H,8-10H2,1-4H3/t11-,12-,13+,14+,16+,17-,18+,20-,21+,22-,23+,25+,26-,27+/m1/s1
InChIKeyGNNMCSRZHQSNEB-CRFZWCTQSA-N
XLogP2.15
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one?
The IUPAC name of (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one (CID 162972978) is (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one.
What is the SMILES notation for (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one?
The canonical SMILES for (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one is C[C@H]1[C@H]([C@@H]2O[C@]34C[C@H]5[C@@H](C[C@@H](O)C6=CC=CC(=O)[C@@]65C)[C@@H]5C[C@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)OC(=O)[C@@H]1C.
What is the InChIKey of (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one?
The InChIKey is GNNMCSRZHQSNEB-CRFZWCTQSA-N. The full InChI is InChI=1S/C27H34O7/c1-11-12(2)24(30)32-22(11)23-26(4,31)21-18-9-14-13-8-17(28)15-6-5-7-19(29)25(15,3)16(13)10-27(33-18,34-23)20(14)21/h5-7,11-14,16-18,20-23,28,31H,8-10H2,1-4H3/t11-,12-,13+,14+,16+,17-,18+,20-,21+,22-,23+,25+,26-,27+/m1/s1.
What are the key properties of (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one?
(1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one has a molecular weight of 470.56 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one is sourced from PubChem (CID 162972978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).