(1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol

C28H38O4 — CID 57405719

IUPAC(1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol
SMILESCc1c2c(cc3c1C[C@@H](O)CC3)[C@@]13CC[C@@H]([C@H](C)[C@]4(OC(C)(C)[C@@H](C)[C@H]4O)O1)[C@@]3(C)C=C2
InChIInChI=1S/C28H38O4/c1-15-20-9-11-26(6)22-10-12-27(26,23(20)13-18-7-8-19(29)14-21(15)18)32-28(16(22)2)24(30)17(3)25(4,5)31-28/h9,11,13,16-17,19,22,24,29-30H,7-8,10,12,14H2,1-6H3/t16-,17-,19-,22-,24+,26+,27+,28-/m0/s1
InChIKeyVBISPJCTWIICDB-OCARKYAMSA-N
MW438.61 g/mol
LogP4.65
Rot. Bonds

About (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol

(1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol (PubChem CID 57405719) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol.

Molecular Properties

Compound Name(1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol
PubChem CID57405719
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol
SMILESCc1c2c(cc3c1C[C@@H](O)CC3)[C@@]13CC[C@@H]([C@H](C)[C@]4(OC(C)(C)[C@@H](C)[C@H]4O)O1)[C@@]3(C)C=C2
InChIInChI=1S/C28H38O4/c1-15-20-9-11-26(6)22-10-12-27(26,23(20)13-18-7-8-19(29)14-21(15)18)32-28(16(22)2)24(30)17(3)25(4,5)31-28/h9,11,13,16-17,19,22,24,29-30H,7-8,10,12,14H2,1-6H3/t16-,17-,19-,22-,24+,26+,27+,28-/m0/s1
InChIKeyVBISPJCTWIICDB-OCARKYAMSA-N
XLogP4.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol?
The IUPAC name of (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol (CID 57405719) is (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol.
What is the SMILES notation for (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol?
The canonical SMILES for (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol is Cc1c2c(cc3c1C[C@@H](O)CC3)[C@@]13CC[C@@H]([C@H](C)[C@]4(OC(C)(C)[C@@H](C)[C@H]4O)O1)[C@@]3(C)C=C2.
What is the InChIKey of (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol?
The InChIKey is VBISPJCTWIICDB-OCARKYAMSA-N. The full InChI is InChI=1S/C28H38O4/c1-15-20-9-11-26(6)22-10-12-27(26,23(20)13-18-7-8-19(29)14-21(15)18)32-28(16(22)2)24(30)17(3)25(4,5)31-28/h9,11,13,16-17,19,22,24,29-30H,7-8,10,12,14H2,1-6H3/t16-,17-,19-,22-,24+,26+,27+,28-/m0/s1.
What are the key properties of (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol?
(1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol has a molecular weight of 438.61 g/mol, XLogP of 4.65, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol is sourced from PubChem (CID 57405719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).