4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine

C45H69NO4 — CID 70800745

IUPAC4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine
SMILESCC1(C)C[C@@H](OCc2ccc(CN3CCOCC3)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@]6(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C45H69NO4/c1-39(2)26-34-33-14-15-36-42(6)18-17-37-43(7,30-49-40(3,4)50-37)35(42)16-19-45(36,9)44(33,8)21-20-41(34,5)38(27-39)48-29-32-12-10-31(11-13-32)28-46-22-24-47-25-23-46/h10-14,34-38H,15-30H2,1-9H3/t34-,35?,36?,37-,38+,41+,42-,43+,44+,45+/m0/s1
InChIKeyJWPLVMPCKSKYDO-RPIHVZRQSA-N
MW688.05 g/mol
LogP9.97
Rot. Bonds5

About 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine

4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine (PubChem CID 70800745) has the molecular formula C45H69NO4 and a molecular weight of 688.05 g/mol. Its IUPAC name is 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine
PubChem CID70800745
Molecular FormulaC45H69NO4
Molecular Weight688.05 g/mol
Exact Mass687.52
IUPAC Name4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine
SMILESCC1(C)C[C@@H](OCc2ccc(CN3CCOCC3)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@]6(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C45H69NO4/c1-39(2)26-34-33-14-15-36-42(6)18-17-37-43(7,30-49-40(3,4)50-37)35(42)16-19-45(36,9)44(33,8)21-20-41(34,5)38(27-39)48-29-32-12-10-31(11-13-32)28-46-22-24-47-25-23-46/h10-14,34-38H,15-30H2,1-9H3/t34-,35?,36?,37-,38+,41+,42-,43+,44+,45+/m0/s1
InChIKeyJWPLVMPCKSKYDO-RPIHVZRQSA-N
XLogP9.97
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.05
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine with MolForge

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Related Compounds

2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene
CID 70800724
methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate
CID 70800744
(1R,2R,10R,14R,15S,18S,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-19,24-diene
CID 21136284
4-[[(4R,4aR,6aS,6bR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxymethyl]benzoic acid
CID 53251633
(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 53252094
(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 53252093
(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-9-ethoxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 20696432
(3S,4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
CID 10530633
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71580320
(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
CID 20696481
6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-(5-carboxypentanoyloxy)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-oxohexanoic acid
CID 10842424
(1S,2S,5S,10S,14R,15R,18R,21R,22R)-1,2,8,8,15,21-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
CID 162987188

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine (CID 70800745) is 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine is CC1(C)C[C@@H](OCc2ccc(CN3CCOCC3)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@]6(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine?
The InChIKey is JWPLVMPCKSKYDO-RPIHVZRQSA-N. The full InChI is InChI=1S/C45H69NO4/c1-39(2)26-34-33-14-15-36-42(6)18-17-37-43(7,30-49-40(3,4)50-37)35(42)16-19-45(36,9)44(33,8)21-20-41(34,5)38(27-39)48-29-32-12-10-31(11-13-32)28-46-22-24-47-25-23-46/h10-14,34-38H,15-30H2,1-9H3/t34-,35?,36?,37-,38+,41+,42-,43+,44+,45+/m0/s1.
What are the key properties of 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine?
4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine has a molecular weight of 688.05 g/mol, XLogP of 9.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine is sourced from PubChem (CID 70800745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).