sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate

C28H35NaO10 — CID 23708974

IUPACsodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate
SMILESCC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]34O[C@@H]4C(=O)[O-])[C@@]12C.[Na+]
InChIInChI=1S/C28H36O10.Na/c1-14(29)36-19-12-20(31)37-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4,21(32)15-8-10-35-13-15)28(27)22(38-28)23(33)34;/h8,10,13,16-17,19,21-22,32H,7,9,11-12H2,1-6H3,(H,33,34);/q;+1/p-1/t16-,17+,19+,21+,22-,25+,26-,27+,28-;/m1./s1
InChIKeyCDOSIGXWKQEKFR-NASQGGEOSA-M
MW554.57 g/mol
LogP-1.12
Rot. Bonds4

About sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate

sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate (PubChem CID 23708974) has the molecular formula C28H35NaO10 and a molecular weight of 554.57 g/mol. Its IUPAC name is sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namesodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate
PubChem CID23708974
Molecular FormulaC28H35NaO10
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Namesodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate
SMILESCC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]34O[C@@H]4C(=O)[O-])[C@@]12C.[Na+]
InChIInChI=1S/C28H36O10.Na/c1-14(29)36-19-12-20(31)37-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4,21(32)15-8-10-35-13-15)28(27)22(38-28)23(33)34;/h8,10,13,16-17,19,21-22,32H,7,9,11-12H2,1-6H3,(H,33,34);/q;+1/p-1/t16-,17+,19+,21+,22-,25+,26-,27+,28-;/m1./s1
InChIKeyCDOSIGXWKQEKFR-NASQGGEOSA-M
XLogP-1.12
TPSA155.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate with MolForge

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Related Compounds

(1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate
CID 171666196
[(1R,2R,4R,7S,8S,11R,12S,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 125459989
(1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
CID 162947028
1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
CID 162947027
(2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
CID 162818619
methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate
CID 22297734
[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162979759
[7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162979757
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570
2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid
CID 71171567
[(1S,2R,3S,8R,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate
CID 162951354
[(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate
CID 162951353

Frequently Asked Questions

What is the IUPAC name of sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate?
The IUPAC name of sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate (CID 23708974) is sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate?
The canonical SMILES for sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate is CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]34O[C@@H]4C(=O)[O-])[C@@]12C.[Na+].
What is the InChIKey of sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate?
The InChIKey is CDOSIGXWKQEKFR-NASQGGEOSA-M. The full InChI is InChI=1S/C28H36O10.Na/c1-14(29)36-19-12-20(31)37-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4,21(32)15-8-10-35-13-15)28(27)22(38-28)23(33)34;/h8,10,13,16-17,19,21-22,32H,7,9,11-12H2,1-6H3,(H,33,34);/q;+1/p-1/t16-,17+,19+,21+,22-,25+,26-,27+,28-;/m1./s1.
What are the key properties of sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate?
sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate has a molecular weight of 554.57 g/mol, XLogP of -1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl(hydroxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 23708974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).