[(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

C29H48O5 — CID 10917764

IUPAC[(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)[C@@H]5[C@H]([C@H](C)O[C@H]5O)[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H48O5/c1-8-26(4)11-9-12-27(5)19(26)10-13-28(6)20(27)15-22(34-17(3)30)29(7)21(28)14-18(31)23-16(2)33-25(32)24(23)29/h16,18-25,31-32H,8-15H2,1-7H3/t16-,18-,19-,20+,21-,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1
InChIKeyJUVHNUFIIGPQEB-QRQHSHPESA-N
MW476.70 g/mol
LogP5.32
Rot. Bonds2

About [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

[(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate (PubChem CID 10917764) has the molecular formula C29H48O5 and a molecular weight of 476.70 g/mol. Its IUPAC name is [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
PubChem CID10917764
Molecular FormulaC29H48O5
Molecular Weight476.70 g/mol
Exact Mass476.35
IUPAC Name[(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)[C@@H]5[C@H]([C@H](C)O[C@H]5O)[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H48O5/c1-8-26(4)11-9-12-27(5)19(26)10-13-28(6)20(27)15-22(34-17(3)30)29(7)21(28)14-18(31)23-16(2)33-25(32)24(23)29/h16,18-25,31-32H,8-15H2,1-7H3/t16-,18-,19-,20+,21-,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1
InChIKeyJUVHNUFIIGPQEB-QRQHSHPESA-N
XLogP5.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The IUPAC name of [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate (CID 10917764) is [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate.
What is the SMILES notation for [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The canonical SMILES for [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate is CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)[C@@H]5[C@H]([C@H](C)O[C@H]5O)[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The InChIKey is JUVHNUFIIGPQEB-QRQHSHPESA-N. The full InChI is InChI=1S/C29H48O5/c1-8-26(4)11-9-12-27(5)19(26)10-13-28(6)20(27)15-22(34-17(3)30)29(7)21(28)14-18(31)23-16(2)33-25(32)24(23)29/h16,18-25,31-32H,8-15H2,1-7H3/t16-,18-,19-,20+,21-,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1.
What are the key properties of [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate?
[(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate has a molecular weight of 476.70 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate is sourced from PubChem (CID 10917764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).