3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid

C31H52O7 — CID 24764364

IUPAC3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid
SMILESCOC(=O)[C@]12CC[C@@H](C(C)(C)O)O[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H52O7/c1-26(2,35)20-11-15-30(7)21(28(20,5)14-13-23(32)33)10-9-19-24-31(25(34)37-8,18-17-29(19,30)6)16-12-22(38-24)27(3,4)36/h19-22,24,35-36H,9-18H2,1-8H3,(H,32,33)/t19-,20+,21-,22+,24-,28+,29-,30-,31+/m1/s1
InChIKeyDRHYLVNJSZLPMV-IOXGOOADSA-N
MW536.75 g/mol
LogP5.35
Rot. Bonds6

About 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid

3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid (PubChem CID 24764364) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid
PubChem CID24764364
Molecular FormulaC31H52O7
Molecular Weight536.75 g/mol
Exact Mass536.37
IUPAC Name3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid
SMILESCOC(=O)[C@]12CC[C@@H](C(C)(C)O)O[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H52O7/c1-26(2,35)20-11-15-30(7)21(28(20,5)14-13-23(32)33)10-9-19-24-31(25(34)37-8,18-17-29(19,30)6)16-12-22(38-24)27(3,4)36/h19-22,24,35-36H,9-18H2,1-8H3,(H,32,33)/t19-,20+,21-,22+,24-,28+,29-,30-,31+/m1/s1
InChIKeyDRHYLVNJSZLPMV-IOXGOOADSA-N
XLogP5.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid?
The IUPAC name of 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid (CID 24764364) is 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid is COC(=O)[C@]12CC[C@@H](C(C)(C)O)O[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid?
The InChIKey is DRHYLVNJSZLPMV-IOXGOOADSA-N. The full InChI is InChI=1S/C31H52O7/c1-26(2,35)20-11-15-30(7)21(28(20,5)14-13-23(32)33)10-9-19-24-31(25(34)37-8,18-17-29(19,30)6)16-12-22(38-24)27(3,4)36/h19-22,24,35-36H,9-18H2,1-8H3,(H,32,33)/t19-,20+,21-,22+,24-,28+,29-,30-,31+/m1/s1.
What are the key properties of 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid?
3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid has a molecular weight of 536.75 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid is sourced from PubChem (CID 24764364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).