[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate

C28H43NO6 — CID 15618076

IUPAC[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCCCCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C28H43NO6/c1-7-25(4)17-21(31)28(33)26(5)19(24(2,3)13-12-20(26)30)16-22(27(28,6)35-25)34-23(32)18-29-14-10-8-9-11-15-29/h7,16,20,22,30,33H,1,8-15,17-18H2,2-6H3/t20-,22-,25-,26+,27+,28-/m0/s1
InChIKeyKZQUBFDDNNDPRC-NMGAOUJYSA-N
MW489.65 g/mol
LogP3.33
Rot. Bonds4

About [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate

[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate (PubChem CID 15618076) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate.

Molecular Properties

Compound Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate
PubChem CID15618076
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCCCCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C28H43NO6/c1-7-25(4)17-21(31)28(33)26(5)19(24(2,3)13-12-20(26)30)16-22(27(28,6)35-25)34-23(32)18-29-14-10-8-9-11-15-29/h7,16,20,22,30,33H,1,8-15,17-18H2,2-6H3/t20-,22-,25-,26+,27+,28-/m0/s1
InChIKeyKZQUBFDDNNDPRC-NMGAOUJYSA-N
XLogP3.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate with MolForge

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Related Compounds

[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-(azepan-1-yl)acetate;hydrochloride
CID 45260334
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-(azepan-1-yl)acetate
CID 44298388
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-(azepan-1-yl)acetate;hydrochloride
CID 14190312
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-morpholin-4-ylacetate
CID 15618038
[2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate
CID 15618046
[2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-morpholin-4-ylacetate
CID 15618048
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] piperidine-1-carboxylate
CID 15618060
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate
CID 15618068
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(diethylamino)acetate
CID 15618070
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-pyrrolidin-1-ylacetate
CID 15618072
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-piperidin-1-ylacetate
CID 15618074
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-thiomorpholin-4-ylacetate
CID 15618080

Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate?
The IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate (CID 15618076) is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate.
What is the SMILES notation for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate?
The canonical SMILES for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CN1CCCCCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate?
The InChIKey is KZQUBFDDNNDPRC-NMGAOUJYSA-N. The full InChI is InChI=1S/C28H43NO6/c1-7-25(4)17-21(31)28(33)26(5)19(24(2,3)13-12-20(26)30)16-22(27(28,6)35-25)34-23(32)18-29-14-10-8-9-11-15-29/h7,16,20,22,30,33H,1,8-15,17-18H2,2-6H3/t20-,22-,25-,26+,27+,28-/m0/s1.
What are the key properties of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate?
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate has a molecular weight of 489.65 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(azepan-1-yl)acetate is sourced from PubChem (CID 15618076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).