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

C33H54O5 — CID 74767907

IUPAC[(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C[C@@H](OC(C)=O)C2C(C(=O)CCCC(C)C)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H54O5/c1-20(2)11-10-12-24(36)23-13-17-33(9)29(23)25(37-21(3)34)19-27-31(7)16-15-28(38-22(4)35)30(5,6)26(31)14-18-32(27,33)8/h20,23,25-29H,10-19H2,1-9H3/t23?,25-,26?,27?,28+,29?,31+,32-,33-/m1/s1
InChIKeyOYRLJVKHANZNFL-LIAZKHCZSA-N
MW530.79 g/mol
LogP7.54
Rot. Bonds7

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

[(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 74767907) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID74767907
Molecular FormulaC33H54O5
Molecular Weight530.79 g/mol
Exact Mass530.40
IUPAC Name[(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C[C@@H](OC(C)=O)C2C(C(=O)CCCC(C)C)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H54O5/c1-20(2)11-10-12-24(36)23-13-17-33(9)29(23)25(37-21(3)34)19-27-31(7)16-15-28(38-22(4)35)30(5,6)26(31)14-18-32(27,33)8/h20,23,25-29H,10-19H2,1-9H3/t23?,25-,26?,27?,28+,29?,31+,32-,33-/m1/s1
InChIKeyOYRLJVKHANZNFL-LIAZKHCZSA-N
XLogP7.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(13-acetyloxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl) acetate
CID 538876
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-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 165360443
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-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 14081289
[(3R,8R,10R,12R,14R)-12-acetyloxy-17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-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 91270349
3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-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]oxy]-3-oxopropanoic acid
CID 102147408
[(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-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 91668425
[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
3-[[(3R,5S,8R,9R,10R,12R,13R,14R)-12-acetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-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]oxy]-3-oxopropanoic acid
CID 50986311
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083
[(1S,2S,5S,7S,9S,10R,11S,14R,15R,17S)-9-acetyloxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-yl] acetate
CID 102167095
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 74767907) is [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C[C@@H](OC(C)=O)C2C(C(=O)CCCC(C)C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OYRLJVKHANZNFL-LIAZKHCZSA-N. The full InChI is InChI=1S/C33H54O5/c1-20(2)11-10-12-24(36)23-13-17-33(9)29(23)25(37-21(3)34)19-27-31(7)16-15-28(38-22(4)35)30(5,6)26(31)14-18-32(27,33)8/h20,23,25-29H,10-19H2,1-9H3/t23?,25-,26?,27?,28+,29?,31+,32-,33-/m1/s1.
What are the key properties of [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 530.79 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 74767907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).