[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate

C35H54O4S — CID 171351094

IUPAC[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
SMILESCC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)c5cccs5)C(C)(C)C4CC[C@]23C)O1
InChIInChI=1S/C35H54O4S/c1-30(2)15-10-16-35(8,39-30)22-12-18-34(7)28(22)23(36)21-26-32(5)17-14-27(38-29(37)24-11-9-20-40-24)31(3,4)25(32)13-19-33(26,34)6/h9,11,20,22-23,25-28,36H,10,12-19,21H2,1-8H3/t22?,23-,25?,26?,27+,28?,32+,33-,34-,35-/m1/s1
InChIKeyHTUBWJTYFSTPAL-NEGHIGOXSA-N
MW570.88 g/mol
LogP8.67
Rot. Bonds3

About [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate

[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate (PubChem CID 171351094) has the molecular formula C35H54O4S and a molecular weight of 570.88 g/mol. Its IUPAC name is [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
PubChem CID171351094
Molecular FormulaC35H54O4S
Molecular Weight570.88 g/mol
Exact Mass570.37
IUPAC Name[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
SMILESCC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)c5cccs5)C(C)(C)C4CC[C@]23C)O1
InChIInChI=1S/C35H54O4S/c1-30(2)15-10-16-35(8,39-30)22-12-18-34(7)28(22)23(36)21-26-32(5)17-14-27(38-29(37)24-11-9-20-40-24)31(3,4)25(32)13-19-33(26,34)6/h9,11,20,22-23,25-28,36H,10,12-19,21H2,1-8H3/t22?,23-,25?,26?,27+,28?,32+,33-,34-,35-/m1/s1
InChIKeyHTUBWJTYFSTPAL-NEGHIGOXSA-N
XLogP8.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.88
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-propylcarbamate
CID 171352717
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 171352096
(3S,5S,8R,9S,10S,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 163199099
(3S,5R,8R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 16760118
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate
CID 53304627
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 102153506
[(3S,5R,8R,9S,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 171351242
(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid
CID 44582915
[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102008673
[(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 171356894
[(14R)-17-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 138756202
(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 155565946

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate?
The IUPAC name of [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate (CID 171351094) is [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate?
The canonical SMILES for [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate is CC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)c5cccs5)C(C)(C)C4CC[C@]23C)O1.
What is the InChIKey of [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate?
The InChIKey is HTUBWJTYFSTPAL-NEGHIGOXSA-N. The full InChI is InChI=1S/C35H54O4S/c1-30(2)15-10-16-35(8,39-30)22-12-18-34(7)28(22)23(36)21-26-32(5)17-14-27(38-29(37)24-11-9-20-40-24)31(3,4)25(32)13-19-33(26,34)6/h9,11,20,22-23,25-28,36H,10,12-19,21H2,1-8H3/t22?,23-,25?,26?,27+,28?,32+,33-,34-,35-/m1/s1.
What are the key properties of [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate?
[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate has a molecular weight of 570.88 g/mol, XLogP of 8.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 171351094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).