(2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide

C34H52FNO3S — CID 169045665

IUPAC(2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide
SMILESCC1=C(OCCF)C(O)=CC2C1C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C34H52FNO3S/c1-20(2)40-24-18-25-32(6,22-17-23(37)28(39-16-15-35)21(3)27(22)24)12-14-34(8)26-19-31(5,29(36)38)10-9-30(26,4)11-13-33(25,34)7/h17-18,20,22,24,26-27,37H,9-16,19H2,1-8H3,(H2,36,38)/t22?,24?,26-,27?,30-,31-,32+,33-,34+/m1/s1
InChIKeyGZJXTQGOZAQWRQ-CNCWUAFNSA-N
MW573.86 g/mol
LogP8.29
Rot. Bonds6

About (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide

(2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide (PubChem CID 169045665) has the molecular formula C34H52FNO3S and a molecular weight of 573.86 g/mol. Its IUPAC name is (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide
PubChem CID169045665
Molecular FormulaC34H52FNO3S
Molecular Weight573.86 g/mol
Exact Mass573.37
IUPAC Name(2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide
SMILESCC1=C(OCCF)C(O)=CC2C1C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C34H52FNO3S/c1-20(2)40-24-18-25-32(6,22-17-23(37)28(39-16-15-35)21(3)27(22)24)12-14-34(8)26-19-31(5,29(36)38)10-9-30(26,4)11-13-33(25,34)7/h17-18,20,22,24,26-27,37H,9-16,19H2,1-8H3,(H2,36,38)/t22?,24?,26-,27?,30-,31-,32+,33-,34+/m1/s1
InChIKeyGZJXTQGOZAQWRQ-CNCWUAFNSA-N
XLogP8.29
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.86
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide?
The IUPAC name of (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide (CID 169045665) is (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide is CC1=C(OCCF)C(O)=CC2C1C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide?
The InChIKey is GZJXTQGOZAQWRQ-CNCWUAFNSA-N. The full InChI is InChI=1S/C34H52FNO3S/c1-20(2)40-24-18-25-32(6,22-17-23(37)28(39-16-15-35)21(3)27(22)24)12-14-34(8)26-19-31(5,29(36)38)10-9-30(26,4)11-13-33(25,34)7/h17-18,20,22,24,26-27,37H,9-16,19H2,1-8H3,(H2,36,38)/t22?,24?,26-,27?,30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide?
(2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide has a molecular weight of 573.86 g/mol, XLogP of 8.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aS,6aS,14aS,14bR)-10-(2-fluoroethoxy)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,8a,12a,13,14,14b-decahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 169045665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).