(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C38H54N2O3 — CID 59514605

IUPAC(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
SMILESCC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNCC(=O)c3ccccc3)[C@H]1[C@H]2C
InChIInChI=1S/C38H54N2O3/c1-24-18-35-36(40(23-24)17-16-39-22-34(42)27-8-6-5-7-9-27)26(3)38(43-35)15-13-30-31-11-10-28-19-29(41)12-14-37(28,4)33(31)20-32(30)25(2)21-38/h5-9,24,26,28,30-31,33,35-36,39H,10-23H2,1-4H3/t24-,26+,28+,30-,31-,33-,35+,36-,37-,38-/m0/s1
InChIKeySWRBWLDTXVTSSJ-HAWKAWJFSA-N
MW586.86 g/mol
LogP6.86
Rot. Bonds6

About (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 59514605) has the molecular formula C38H54N2O3 and a molecular weight of 586.86 g/mol. Its IUPAC name is (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

Molecular Properties

Compound Name(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
PubChem CID59514605
Molecular FormulaC38H54N2O3
Molecular Weight586.86 g/mol
Exact Mass586.41
IUPAC Name(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
SMILESCC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNCC(=O)c3ccccc3)[C@H]1[C@H]2C
InChIInChI=1S/C38H54N2O3/c1-24-18-35-36(40(23-24)17-16-39-22-34(42)27-8-6-5-7-9-27)26(3)38(43-35)15-13-30-31-11-10-28-19-29(41)12-14-37(28,4)33(31)20-32(30)25(2)21-38/h5-9,24,26,28,30-31,33,35-36,39H,10-23H2,1-4H3/t24-,26+,28+,30-,31-,33-,35+,36-,37-,38-/m0/s1
InChIKeySWRBWLDTXVTSSJ-HAWKAWJFSA-N
XLogP6.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The IUPAC name of (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 59514605) is (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.
What is the SMILES notation for (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The canonical SMILES for (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNCC(=O)c3ccccc3)[C@H]1[C@H]2C.
What is the InChIKey of (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The InChIKey is SWRBWLDTXVTSSJ-HAWKAWJFSA-N. The full InChI is InChI=1S/C38H54N2O3/c1-24-18-35-36(40(23-24)17-16-39-22-34(42)27-8-6-5-7-9-27)26(3)38(43-35)15-13-30-31-11-10-28-19-29(41)12-14-37(28,4)33(31)20-32(30)25(2)21-38/h5-9,24,26,28,30-31,33,35-36,39H,10-23H2,1-4H3/t24-,26+,28+,30-,31-,33-,35+,36-,37-,38-/m0/s1.
What are the key properties of (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one has a molecular weight of 586.86 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-[2-(phenacylamino)ethyl]spiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is sourced from PubChem (CID 59514605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).