(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione

C28H38O5 — CID 73356967

IUPAC(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione
SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]2(OC(=O)[C@@H](C)[C@H]2C)[C@H]1O
InChIInChI=1S/C28H38O5/c1-14-16(3)28(33-25(14)31)24(30)15(2)23-22(32-28)13-21-19-7-6-17-12-18(29)8-10-26(17,4)20(19)9-11-27(21,23)5/h8,10,12,14-16,19-24,30H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19+,20-,21-,22-,23-,24-,26-,27-,28-/m0/s1
InChIKeyJJXDFSOHRJHKGE-SEXHSVSSSA-N
MW454.61 g/mol
LogP4.44
Rot. Bonds

About (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione

(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione (PubChem CID 73356967) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione.

Molecular Properties

Compound Name(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione
PubChem CID73356967
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione
SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]2(OC(=O)[C@@H](C)[C@H]2C)[C@H]1O
InChIInChI=1S/C28H38O5/c1-14-16(3)28(33-25(14)31)24(30)15(2)23-22(32-28)13-21-19-7-6-17-12-18(29)8-10-26(17,4)20(19)9-11-27(21,23)5/h8,10,12,14-16,19-24,30H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19+,20-,21-,22-,23-,24-,26-,27-,28-/m0/s1
InChIKeyJJXDFSOHRJHKGE-SEXHSVSSSA-N
XLogP4.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione with MolForge

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Related Compounds

(1S,2S,4S,6S,7S,8R,9S,12S,13R)-6-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 102228999
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166122
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(4aR,4bS,10aR,10bR,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
CID 124541022
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione
CID 15838770
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione?
The IUPAC name of (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione (CID 73356967) is (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione.
What is the SMILES notation for (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione?
The canonical SMILES for (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione is C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]2(OC(=O)[C@@H](C)[C@H]2C)[C@H]1O.
What is the InChIKey of (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione?
The InChIKey is JJXDFSOHRJHKGE-SEXHSVSSSA-N. The full InChI is InChI=1S/C28H38O5/c1-14-16(3)28(33-25(14)31)24(30)15(2)23-22(32-28)13-21-19-7-6-17-12-18(29)8-10-26(17,4)20(19)9-11-27(21,23)5/h8,10,12,14-16,19-24,30H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19+,20-,21-,22-,23-,24-,26-,27-,28-/m0/s1.
What are the key properties of (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione?
(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione has a molecular weight of 454.61 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione is sourced from PubChem (CID 73356967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).