ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate

C35H56O4 — CID 46230780

IUPACethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)CC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C35H56O4/c1-10-39-29(37)21-27(36)35-18-13-23(22(2)3)30(35)24-11-12-26-32(6)16-15-28(38-9)31(4,5)25(32)14-17-34(26,8)33(24,7)19-20-35/h23-26,28,30H,2,10-21H2,1,3-9H3/t23-,24+,25-,26+,28-,30+,32-,33+,34+,35+/m0/s1
InChIKeyAGDQZGDSEGPLAB-FUSUAFTQSA-N
MW540.83 g/mol
LogP8.18
Rot. Bonds6

About ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate

ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate (PubChem CID 46230780) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate
PubChem CID46230780
Molecular FormulaC35H56O4
Molecular Weight540.83 g/mol
Exact Mass540.42
IUPAC Nameethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)CC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C35H56O4/c1-10-39-29(37)21-27(36)35-18-13-23(22(2)3)30(35)24-11-12-26-32(6)16-15-28(38-9)31(4,5)25(32)14-17-34(26,8)33(24,7)19-20-35/h23-26,28,30H,2,10-21H2,1,3-9H3/t23-,24+,25-,26+,28-,30+,32-,33+,34+,35+/m0/s1
InChIKeyAGDQZGDSEGPLAB-FUSUAFTQSA-N
XLogP8.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate (CID 46230780) is ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate is C=C(C)[C@@H]1CC[C@]2(C(=O)CC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate?
The InChIKey is AGDQZGDSEGPLAB-FUSUAFTQSA-N. The full InChI is InChI=1S/C35H56O4/c1-10-39-29(37)21-27(36)35-18-13-23(22(2)3)30(35)24-11-12-26-32(6)16-15-28(38-9)31(4,5)25(32)14-17-34(26,8)33(24,7)19-20-35/h23-26,28,30H,2,10-21H2,1,3-9H3/t23-,24+,25-,26+,28-,30+,32-,33+,34+,35+/m0/s1.
What are the key properties of ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate?
ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate has a molecular weight of 540.83 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3-oxopropanoate is sourced from PubChem (CID 46230780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).