(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one

C27H40O4 — CID 162985168

IUPAC(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h11,15-16,18-20,22-24,29H,5-10,12-14H2,1-4H3/t15-,16+,18-,19+,20+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyZMFBQPNWMBSJHU-LQECNUTESA-N
MW428.61 g/mol
LogP4.89
Rot. Bonds

About (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one (PubChem CID 162985168) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one.

Molecular Properties

Compound Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
PubChem CID162985168
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h11,15-16,18-20,22-24,29H,5-10,12-14H2,1-4H3/t15-,16+,18-,19+,20+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyZMFBQPNWMBSJHU-LQECNUTESA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one with MolForge

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Related Compounds

5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
CID 14185656
actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
CID 59068519
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15,16-diol
CID 3083608
actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one
CID 59959979
(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 70298790
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
(1R,2R,4R,5'S,6R,7S,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 162984357
(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 24884117
(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
CID 23265642
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
CID 162923583
(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10,16-dione
CID 10048127

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one?
The IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one (CID 162985168) is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one.
What is the SMILES notation for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one?
The canonical SMILES for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one?
The InChIKey is ZMFBQPNWMBSJHU-LQECNUTESA-N. The full InChI is InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h11,15-16,18-20,22-24,29H,5-10,12-14H2,1-4H3/t15-,16+,18-,19+,20+,22+,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one?
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one has a molecular weight of 428.61 g/mol, XLogP of 4.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one is sourced from PubChem (CID 162985168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).