ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate

C33H50O4 — CID 70812027

IUPACethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate
SMILESCCOC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H50O4/c1-8-37-27(36)11-14-33-17-15-29(3,4)20-23(33)28-25(35)19-26-30(5)12-10-24(34)21(2)22(30)9-13-31(26,6)32(28,7)16-18-33/h19,21-23,28H,8-18,20H2,1-7H3/t21-,22-,23?,28?,30-,31+,32+,33+/m0/s1
InChIKeyRORQXNCRICTADF-AJSJNYBASA-N
MW510.76 g/mol
LogP7.49
Rot. Bonds4

About ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate

ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate (PubChem CID 70812027) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate
PubChem CID70812027
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Nameethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate
SMILESCCOC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H50O4/c1-8-37-27(36)11-14-33-17-15-29(3,4)20-23(33)28-25(35)19-26-30(5)12-10-24(34)21(2)22(30)9-13-31(26,6)32(28,7)16-18-33/h19,21-23,28H,8-18,20H2,1-7H3/t21-,22-,23?,28?,30-,31+,32+,33+/m0/s1
InChIKeyRORQXNCRICTADF-AJSJNYBASA-N
XLogP7.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate with MolForge

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Related Compounds

(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 70808130
methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 70811993
3-[(4aR,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propanoic acid
CID 88988427
4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 77136577
(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546195
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 88988548
(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde
CID 123530548
3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide
CID 138568118
3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propyl 2-iodoacetate
CID 88949033
tert-butyl 3-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoate
CID 123555810

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate?
The IUPAC name of ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate (CID 70812027) is ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate?
The canonical SMILES for ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate is CCOC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate?
The InChIKey is RORQXNCRICTADF-AJSJNYBASA-N. The full InChI is InChI=1S/C33H50O4/c1-8-37-27(36)11-14-33-17-15-29(3,4)20-23(33)28-25(35)19-26-30(5)12-10-24(34)21(2)22(30)9-13-31(26,6)32(28,7)16-18-33/h19,21-23,28H,8-18,20H2,1-7H3/t21-,22-,23?,28?,30-,31+,32+,33+/m0/s1.
What are the key properties of ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate?
ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate has a molecular weight of 510.76 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate is sourced from PubChem (CID 70812027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).