[(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate

C27H44O5 — CID 11113118

IUPAC[(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)[C@H](O)[C@@]12C
InChIInChI=1S/C27H44O5/c1-15(28)22-17(30)13-20-26(6)12-9-18-24(3,4)10-8-11-25(18,5)19(26)14-21(32-16(2)29)27(20,7)23(22)31/h17-23,30-31H,8-14H2,1-7H3/t17-,18-,19+,20-,21-,22+,23-,25-,26+,27+/m0/s1
InChIKeyGPMXXOUSSHHPDV-ZCEACPIUSA-N
MW448.64 g/mol
LogP4.52
Rot. Bonds2

About [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate

[(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate (PubChem CID 11113118) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate.

Molecular Properties

Compound Name[(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
PubChem CID11113118
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name[(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)[C@H](O)[C@@]12C
InChIInChI=1S/C27H44O5/c1-15(28)22-17(30)13-20-26(6)12-9-18-24(3,4)10-8-11-25(18,5)19(26)14-21(32-16(2)29)27(20,7)23(22)31/h17-23,30-31H,8-14H2,1-7H3/t17-,18-,19+,20-,21-,22+,23-,25-,26+,27+/m0/s1
InChIKeyGPMXXOUSSHHPDV-ZCEACPIUSA-N
XLogP4.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The IUPAC name of [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate (CID 11113118) is [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate.
What is the SMILES notation for [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The canonical SMILES for [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)[C@H](O)[C@@]12C.
What is the InChIKey of [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The InChIKey is GPMXXOUSSHHPDV-ZCEACPIUSA-N. The full InChI is InChI=1S/C27H44O5/c1-15(28)22-17(30)13-20-26(6)12-9-18-24(3,4)10-8-11-25(18,5)19(26)14-21(32-16(2)29)27(20,7)23(22)31/h17-23,30-31H,8-14H2,1-7H3/t17-,18-,19+,20-,21-,22+,23-,25-,26+,27+/m0/s1.
What are the key properties of [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
[(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate has a molecular weight of 448.64 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate is sourced from PubChem (CID 11113118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).