benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate

C39H55NO4 — CID 56680274

IUPACbenzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NCC
InChIInChI=1S/C39H55NO4/c1-9-40-32(42)16-17-37(6)28(26(2)3)15-18-39(8)33(37)31(41)23-29-30-24-36(5,20-19-35(30,4)21-22-38(29,39)7)34(43)44-25-27-13-11-10-12-14-27/h10-14,23,28,30,33H,2,9,15-22,24-25H2,1,3-8H3,(H,40,42)/t28-,30-,33+,35+,36-,37-,38+,39+/m0/s1
InChIKeyHCWVSNKGHPMALW-HQHMBNIBSA-N
MW601.87 g/mol
LogP8.38
Rot. Bonds8

About benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate

benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate (PubChem CID 56680274) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
PubChem CID56680274
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC Namebenzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NCC
InChIInChI=1S/C39H55NO4/c1-9-40-32(42)16-17-37(6)28(26(2)3)15-18-39(8)33(37)31(41)23-29-30-24-36(5,20-19-35(30,4)21-22-38(29,39)7)34(43)44-25-27-13-11-10-12-14-27/h10-14,23,28,30,33H,2,9,15-22,24-25H2,1,3-8H3,(H,40,42)/t28-,30-,33+,35+,36-,37-,38+,39+/m0/s1
InChIKeyHCWVSNKGHPMALW-HQHMBNIBSA-N
XLogP8.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate with MolForge

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Related Compounds

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CID 32388127
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CID 44362066
4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxymethyl]benzoic acid
CID 44563448
2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(10-carboxydecylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155512791
2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155556497
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S)-2-aminopropanoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 52941826
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-aminopropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 52946678
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(2-aminoacetyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
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CID 54757283
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 56930332
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-phenylmethoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] morpholine-4-carboxylate
CID 60168581
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-phenylmethoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-ethylpiperazine-1-carboxylate
CID 60168582

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate?
The IUPAC name of benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate (CID 56680274) is benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate.
What is the SMILES notation for benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate?
The canonical SMILES for benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate is C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NCC.
What is the InChIKey of benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate?
The InChIKey is HCWVSNKGHPMALW-HQHMBNIBSA-N. The full InChI is InChI=1S/C39H55NO4/c1-9-40-32(42)16-17-37(6)28(26(2)3)15-18-39(8)33(37)31(41)23-29-30-24-36(5,20-19-35(30,4)21-22-38(29,39)7)34(43)44-25-27-13-11-10-12-14-27/h10-14,23,28,30,33H,2,9,15-22,24-25H2,1,3-8H3,(H,40,42)/t28-,30-,33+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate?
benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate has a molecular weight of 601.87 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate is sourced from PubChem (CID 56680274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).