(4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H35FN2O7 — CID 126597744

IUPAC(4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1(C)C2CC[C@H](CNCc3cc(O)c4c(c3F)CC3C[C@H]5CC(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)C1C2
InChIInChI=1S/C30H35FN2O7/c1-29(2)15-4-3-12(18(29)8-15)10-33-11-14-7-19(34)22-17(24(14)31)6-13-5-16-9-20(35)23(28(32)39)27(38)30(16,40)26(37)21(13)25(22)36/h7,12-13,15-16,18,33-34,36,38,40H,3-6,8-11H2,1-2H3,(H2,32,39)/t12-,13?,15?,16+,18?,30+/m1/s1
InChIKeyQRXQAGUOJGKBHJ-OHRLAKTGSA-N
MW554.62 g/mol
LogP2.72
Rot. Bonds5

About (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126597744) has the molecular formula C30H35FN2O7 and a molecular weight of 554.62 g/mol. Its IUPAC name is (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID126597744
Molecular FormulaC30H35FN2O7
Molecular Weight554.62 g/mol
Exact Mass554.24
IUPAC Name(4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1(C)C2CC[C@H](CNCc3cc(O)c4c(c3F)CC3C[C@H]5CC(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)C1C2
InChIInChI=1S/C30H35FN2O7/c1-29(2)15-4-3-12(18(29)8-15)10-33-11-14-7-19(34)22-17(24(14)31)6-13-5-16-9-20(35)23(28(32)39)27(38)30(16,40)26(37)21(13)25(22)36/h7,12-13,15-16,18,33-34,36,38,40H,3-6,8-11H2,1-2H3,(H2,32,39)/t12-,13?,15?,16+,18?,30+/m1/s1
InChIKeyQRXQAGUOJGKBHJ-OHRLAKTGSA-N
XLogP2.72
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126597965
1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide
CID 126596668
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598076
(4aS,12aR)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596414
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138509419
(4aS,12aR)-8-[[benzenesulfonyl(methyl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598095
(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596519
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2-oxobutylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505959
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[(2-methylpropylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713006
(4aS,5aR,12aR)-9-[(2,2-difluoroethylamino)methyl]-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648086
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586
(4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598278

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126597744) is (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1(C)C2CC[C@H](CNCc3cc(O)c4c(c3F)CC3C[C@H]5CC(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)C1C2.
What is the InChIKey of (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QRXQAGUOJGKBHJ-OHRLAKTGSA-N. The full InChI is InChI=1S/C30H35FN2O7/c1-29(2)15-4-3-12(18(29)8-15)10-33-11-14-7-19(34)22-17(24(14)31)6-13-5-16-9-20(35)23(28(32)39)27(38)30(16,40)26(37)21(13)25(22)36/h7,12-13,15-16,18,33-34,36,38,40H,3-6,8-11H2,1-2H3,(H2,32,39)/t12-,13?,15?,16+,18?,30+/m1/s1.
What are the key properties of (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 2.72, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126597744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).