(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C47H68N2O7 — CID 164626656

IUPAC(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCCCCCCNC(=O)Cc3cc(=O)oc4cc(O)ccc34)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C47H68N2O7/c1-42(2)18-20-47(41(55)49-23-11-9-8-10-22-48-38(52)24-29-25-39(53)56-35-26-30(50)12-13-31(29)35)21-19-45(6)32(33(47)27-42)14-15-37-44(5)28-34(51)40(54)43(3,4)36(44)16-17-46(37,45)7/h12-14,25-26,33-34,36-37,40,50-51,54H,8-11,15-24,27-28H2,1-7H3,(H,48,52)(H,49,55)/t33-,34+,36-,37+,40-,44-,45+,46+,47-/m0/s1
InChIKeySDWOYQCMOFFFTL-CGAVNQGDSA-N
MW773.07 g/mol
LogP7.97
Rot. Bonds10

About (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 164626656) has the molecular formula C47H68N2O7 and a molecular weight of 773.07 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
PubChem CID164626656
Molecular FormulaC47H68N2O7
Molecular Weight773.07 g/mol
Exact Mass772.50
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCCCCCCNC(=O)Cc3cc(=O)oc4cc(O)ccc34)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C47H68N2O7/c1-42(2)18-20-47(41(55)49-23-11-9-8-10-22-48-38(52)24-29-25-39(53)56-35-26-30(50)12-13-31(29)35)21-19-45(6)32(33(47)27-42)14-15-37-44(5)28-34(51)40(54)43(3,4)36(44)16-17-46(37,45)7/h12-14,25-26,33-34,36-37,40,50-51,54H,8-11,15-24,27-28H2,1-7H3,(H,48,52)(H,49,55)/t33-,34+,36-,37+,40-,44-,45+,46+,47-/m0/s1
InChIKeySDWOYQCMOFFFTL-CGAVNQGDSA-N
XLogP7.97
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.07
LogP ≤ 57.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 164626656) is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CC1(C)CC[C@]2(C(=O)NCCCCCCNC(=O)Cc3cc(=O)oc4cc(O)ccc34)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is SDWOYQCMOFFFTL-CGAVNQGDSA-N. The full InChI is InChI=1S/C47H68N2O7/c1-42(2)18-20-47(41(55)49-23-11-9-8-10-22-48-38(52)24-29-25-39(53)56-35-26-30(50)12-13-31(29)35)21-19-45(6)32(33(47)27-42)14-15-37-44(5)28-34(51)40(54)43(3,4)36(44)16-17-46(37,45)7/h12-14,25-26,33-34,36-37,40,50-51,54H,8-11,15-24,27-28H2,1-7H3,(H,48,52)(H,49,55)/t33-,34+,36-,37+,40-,44-,45+,46+,47-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 773.07 g/mol, XLogP of 7.97, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-N-[6-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 164626656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).