sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate

C25H35NaO7 — CID 102012688

IUPACsodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate
SMILESCC(C)C1=C2C3=CC=C(C(=O)[O-])C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1.[Na+]
InChIInChI=1S/C25H36O7.Na/c1-13(2)15-7-8-24(3)9-10-25(4)16(19(15)24)6-5-14(22(29)30)11-18(25)32-23-21(28)20(27)17(26)12-31-23;/h5-6,13,17-18,20-21,23,26-28H,7-12H2,1-4H3,(H,29,30);/q;+1/p-1/t17-,18+,20+,21-,23+,24-,25-;/m1./s1
InChIKeyPIDSIENWTJMQMY-JRPDWERQSA-M
MW470.54 g/mol
LogP-1.63
Rot. Bonds4

About sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate

sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate (PubChem CID 102012688) has the molecular formula C25H35NaO7 and a molecular weight of 470.54 g/mol. Its IUPAC name is sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate.

Molecular Properties

Compound Namesodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate
PubChem CID102012688
Molecular FormulaC25H35NaO7
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Namesodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate
SMILESCC(C)C1=C2C3=CC=C(C(=O)[O-])C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1.[Na+]
InChIInChI=1S/C25H36O7.Na/c1-13(2)15-7-8-24(3)9-10-25(4)16(19(15)24)6-5-14(22(29)30)11-18(25)32-23-21(28)20(27)17(26)12-31-23;/h5-6,13,17-18,20-21,23,26-28H,7-12H2,1-4H3,(H,29,30);/q;+1/p-1/t17-,18+,20+,21-,23+,24-,25-;/m1./s1
InChIKeyPIDSIENWTJMQMY-JRPDWERQSA-M
XLogP-1.63
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate with MolForge

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Related Compounds

[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone
CID 177144275
(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
CID 5317177
N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide
CID 177144255
[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate
CID 177144233
(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol
CID 177144158
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040
6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
CID 85146869
N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine
CID 177144117
(4S,4aR,6aR)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4a,6a-dimethyl-9-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclopenta[f]isochromen-2-one
CID 10745368
(2R,4S,5S)-2-propan-2-yloxyoxane-3,4,5-triol
CID 163413881
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270

Frequently Asked Questions

What is the IUPAC name of sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate?
The IUPAC name of sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate (CID 102012688) is sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate.
What is the SMILES notation for sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate?
The canonical SMILES for sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate is CC(C)C1=C2C3=CC=C(C(=O)[O-])C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1.[Na+].
What is the InChIKey of sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate?
The InChIKey is PIDSIENWTJMQMY-JRPDWERQSA-M. The full InChI is InChI=1S/C25H36O7.Na/c1-13(2)15-7-8-24(3)9-10-25(4)16(19(15)24)6-5-14(22(29)30)11-18(25)32-23-21(28)20(27)17(26)12-31-23;/h5-6,13,17-18,20-21,23,26-28H,7-12H2,1-4H3,(H,29,30);/q;+1/p-1/t17-,18+,20+,21-,23+,24-,25-;/m1./s1.
What are the key properties of sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate?
sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate has a molecular weight of 470.54 g/mol, XLogP of -1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate is sourced from PubChem (CID 102012688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).